"""
The following contains a database of 148 small-sized molecules belonging to the G2/97 database
Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997).
See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files.
Or https://github.com/qsnake/ase/blob/master/ase/data/
"""
atom_names=['Al', 'B', 'Be', 'C', 'Cl', 'F', 'H', 'Li', 'N', 'Na', 'O', 'P', 'S', 'Si']
molecule_names =['2-butyne', 'AlCl3', 'AlF3', 'BCl3', 'BF3', 'BeH', 'C2Cl4', 'C2F4', 'C2H2', 'C2H3', 'C2H4', 'C2H5', 'C2H6', 'C2H6CHOH', 'C2H6NH', 'C2H6SO', 'C3H4_C2v', 'C3H4_C3v', 'C3H4_D2d', 'C3H6_Cs', 'C3H6_D3h', 'C3H7', 'C3H7Cl', 'C3H8', 'C3H9C', 'C3H9N', 'C4H4NH', 'C4H4O', 'C4H4S', 'C5H5N', 'C5H8', 'C6H6', 'CCH', 'CCl4', 'CF3CN', 'CF4', 'CH', 'CH2NHCH2', 'CH2OCH2', 'CH2SCH2', 'CH2_s1A1d', 'CH2_s3B1d', 'CH3', 'CH3CH2Cl', 'CH3CH2NH2', 'CH3CH2O', 'CH3CH2OCH3', 'CH3CH2OH', 'CH3CH2SH', 'CH3CHO', 'CH3CN', 'CH3CO', 'CH3COCH3', 'CH3COCl', 'CH3COF', 'CH3CONH2', 'CH3COOH', 'CH3Cl', 'CH3NO2', 'CH3O', 'CH3OCH3', 'CH3OH', 'CH3ONO', 'CH3S', 'CH3SCH3', 'CH3SH', 'CH3SiH3', 'CH4', 'CN', 'CO', 'CO2', 'COF2', 'CS', 'CS2', 'Cl2', 'ClF', 'ClF3', 'ClNO', 'ClO', 'F2', 'F2O', 'H2', 'H2CCHCN', 'H2CCHCl', 'H2CCHF', 'H2CCO', 'H2CCl2', 'H2CF2', 'H2CO', 'H2COH', 'H2O', 'H2O2', 'H3CNH2', 'HCCl3', 'HCF3', 'HCN', 'HCO', 'HCOOCH3', 'HCOOH', 'HCl', 'HF', 'HOCl', 'Li2', 'LiF', 'LiH', 'N2', 'N2H4', 'N2O', 'NCCN', 'NF3', 'NH', 'NH2', 'NH3', 'NO', 'NO2', 'Na2', 'NaCl', 'O2', 'O3', 'OCHCHO', 'OCS', 'OH', 'P2', 'PF3', 'PH2', 'PH3', 'S2', 'SH', 'SH2', 'SO', 'SO2', 'Si2', 'Si2H6', 'SiCl4', 'SiF4', 'SiH2_s1A1d', 'SiH2_s3B1d', 'SiH3', 'SiH4', 'SiO', 'bicyclobutane', 'butadiene', 'cyclobutane', 'cyclobutene', 'isobutane', 'isobutene', 'methylenecyclopropane', 'trans-butane']
data={
'2-butyne': {'CAS No.': 503173,
'ZPE': 51.8731,
'charges': None,
'database': 'G2-2',
'description': 'Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).',
'enthalpy': 34.8,
'magmoms': None,
'name': 'C_4H_6 (2-butyne)',
'position_pyscf': 'C 0.0, 0.0, 2.071955; C 0.0, 0.0, 0.60997; C 0.0, 0.0, -0.60997; C 0.0, 0.0, -2.071955; H 0.0, 1.020696, 2.464562; H -0.883949, -0.510348, 2.464562; H 0.883949, -0.510348, 2.464562; H 0.0, 1.020696, -2.464562; H 0.883949, -0.510348, -2.464562; H -0.883949, -0.510348, -2.464562',
'positions': [[0.0, 0.0, 2.071955],
[0.0, 0.0, 0.60997],
[0.0, 0.0, -0.60997],
[0.0, 0.0, -2.071955],
[0.0, 1.020696, 2.464562],
[-0.883949, -0.510348, 2.464562],
[0.883949, -0.510348, 2.464562],
[0.0, 1.020696, -2.464562],
[0.883949, -0.510348, -2.464562],
[-0.883949, -0.510348, -2.464562]],
'symbols': 'CCCCHHHHHH',
'thermal correction': 4.2344},
'Al': {'CAS No.': 7429905,
'charges': None,
'database': 'G2-2',
'description': 'Al atom',
'enthalpy': 78.23,
'ionization energy': 5.99,
'magmoms': [1.0],
'name': 'Aluminium',
'position_pyscf': 'Al 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Al',
'thermal correction': 1.08},
'AlCl3': {'CAS No.': 7446700,
'ZPE': 2.9687,
'charges': None,
'database': 'G2-2',
'description': 'AlCl3, Planar D3h symm.',
'enthalpy': -139.7,
'magmoms': None,
'name': 'AlCl_3',
'position_pyscf': 'Al 0.0, 0.0, 0.0; Cl 0.0, 2.069041, 0.0; Cl 1.791842, -1.03452, 0.0; Cl -1.791842, -1.03452, 0.0',
'positions': [[0.0, 0.0, 0.0],
[0.0, 2.069041, 0.0],
[1.791842, -1.03452, 0.0],
[-1.791842, -1.03452, 0.0]],
'symbols': 'AlClClCl',
'thermal correction': 3.9464},
'AlF3': {'CAS No.': 7784181,
'ZPE': 4.8645,
'charges': None,
'database': 'G2-2',
'description': 'AlF3, Planar D3h symm.',
'enthalpy': -289.0,
'magmoms': None,
'name': 'AlF_3',
'position_pyscf': 'Al 0.0, 0.0, 0.0; F 0.0, 1.64472, 0.0; F 1.424369, -0.82236, 0.0; F -1.424369, -0.82236, 0.0',
'positions': [[0.0, 0.0, 0.0],
[0.0, 1.64472, 0.0],
[1.424369, -0.82236, 0.0],
[-1.424369, -0.82236, 0.0]],
'symbols': 'AlFFF',
'thermal correction': 3.3986},
'B': {'CAS No.': 7440428,
'charges': None,
'database': 'G2-2',
'description': 'B atom',
'enthalpy': 136.2,
'ionization energy': 8.3,
'magmoms': [1.0],
'name': 'Boron',
'position_pyscf': 'B 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'B',
'thermal correction': 0.29},
'BCl3': {'CAS No.': 10294345,
'ZPE': 4.6536,
'charges': None,
'database': 'G2-2',
'description': 'BCl3, Planar D3h symm.',
'enthalpy': -96.3,
'magmoms': None,
'name': 'BCl_3',
'position_pyscf': 'B 0.0, 0.0, 0.0; Cl 0.0, 1.735352, 0.0; Cl 1.502859, -0.867676, 0.0; Cl -1.502859, -0.867676, 0.0',
'positions': [[0.0, 0.0, 0.0],
[0.0, 1.735352, 0.0],
[1.502859, -0.867676, 0.0],
[-1.502859, -0.867676, 0.0]],
'symbols': 'BClClCl',
'thermal correction': 3.3729},
'BF3': {'CAS No.': 7637072,
'ZPE': 7.8257,
'charges': None,
'database': 'G2-2',
'description': 'BF3, Planar D3h symm.',
'enthalpy': -271.4,
'magmoms': None,
'name': 'BF_3',
'position_pyscf': 'B 0.0, 0.0, 0.0; F 0.0, 1.32176, 0.0; F 1.144678, -0.66088, 0.0; F -1.144678, -0.66088, 0.0',
'positions': [[0.0, 0.0, 0.0],
[0.0, 1.32176, 0.0],
[1.144678, -0.66088, 0.0],
[-1.144678, -0.66088, 0.0]],
'symbols': 'BFFF',
'thermal correction': 2.7893},
'Be': {'CAS No.': 7440417,
'charges': None,
'database': 'G2-1',
'description': 'Be atom',
'enthalpy': 76.48,
'ionization energy': 9.32,
'magmoms': None,
'name': 'Beryllium',
'position_pyscf': 'Be 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Be',
'thermal correction': 0.46},
'BeH': {'CAS No.': 13597972,
'ZPE': 2.9073,
'charges': None,
'database': 'G2-1',
'description': 'Beryllium hydride (BeH), D*h symm.',
'enthalpy': 81.7,
'ionization energy': 8.21,
'magmoms': [0.8, 0.2],
'name': 'BeH (beryllium monohydride)',
'position_pyscf': 'Be 0.0, 0.0, 0.269654; H 0.0, 0.0, -1.078616',
'positions': [[0.0, 0.0, 0.269654], [0.0, 0.0, -1.078616]],
'symbols': 'BeH',
'thermal correction': 2.0739},
'C': {'CAS No.': 7440440,
'charges': None,
'database': 'G2-1',
'description': 'C atom',
'enthalpy': 169.98,
'ionization energy': 11.26,
'magmoms': [2.0],
'name': 'Carbon',
'position_pyscf': 'C 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'C',
'thermal correction': 0.25},
'C2Cl4': {'CAS No.': 127184,
'ZPE': 9.4628,
'charges': None,
'database': 'G2-2',
'description': 'C2Cl4 (Cl2C=CCl2), D2h symm.',
'enthalpy': -3.0,
'magmoms': None,
'name': 'C_2Cl_4',
'position_pyscf': 'C 0.0, 0.0, 0.675402; C 0.0, 0.0, -0.675402; Cl 0.0, 1.448939, 1.589701; Cl 0.0, -1.448939, 1.589701; Cl 0.0, -1.448939, -1.589701; Cl 0.0, 1.448939, -1.589701',
'positions': [[0.0, 0.0, 0.675402],
[0.0, 0.0, -0.675402],
[0.0, 1.448939, 1.589701],
[0.0, -1.448939, 1.589701],
[0.0, -1.448939, -1.589701],
[0.0, 1.448939, -1.589701]],
'symbols': 'CCClClClCl',
'thermal correction': 4.7132},
'C2F4': {'CAS No.': 116143,
'ZPE': 13.4118,
'charges': None,
'database': 'G2-2',
'description': 'C2F4 (F2C=CF2), D2H symm.',
'enthalpy': -157.4,
'magmoms': None,
'name': 'C_2F_4',
'position_pyscf': 'C 0.0, 0.0, 0.66323; C 0.0, 0.0, -0.66323; F 0.0, 1.112665, 1.385652; F 0.0, -1.112665, 1.385652; F 0.0, 1.112665, -1.385652; F 0.0, -1.112665, -1.385652',
'positions': [[0.0, 0.0, 0.66323],
[0.0, 0.0, -0.66323],
[0.0, 1.112665, 1.385652],
[0.0, -1.112665, 1.385652],
[0.0, 1.112665, -1.385652],
[0.0, -1.112665, -1.385652]],
'symbols': 'CCFFFF',
'thermal correction': 3.9037},
'C2H2': {'CAS No.': 74862,
'ZPE': 16.6001,
'charges': None,
'database': 'G2-1',
'description': 'Acetylene (C2H2), D*h symm.',
'enthalpy': 54.2,
'ionization energy': 11.4,
'magmoms': None,
'name': 'C_2H_2',
'position_pyscf': 'C 0.0, 0.0, 0.60808; C 0.0, 0.0, -0.60808; H 0.0, 0.0, -1.67399; H 0.0, 0.0, 1.67399',
'positions': [[0.0, 0.0, 0.60808],
[0.0, 0.0, -0.60808],
[0.0, 0.0, -1.67399],
[0.0, 0.0, 1.67399]],
'symbols': 'CCHH',
'thermal correction': 2.4228,
'vertical ionization energy': 11.49},
'C2H3': {'CAS No.': 2669898,
'ZPE': 22.5747,
'charges': None,
'database': 'G2-2',
'description': "C2H3 radical, Cs symm, 2-A'.",
'enthalpy': 71.6,
'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
'name': 'C_2H_3 (2A)(vinyl)',
'position_pyscf': 'C 0.049798, -0.576272, 0.0; C 0.049798, 0.710988, 0.0; H -0.87675, -1.151844, 0.0; H 0.969183, -1.154639, 0.0; H -0.690013, 1.498185, 0.0',
'positions': [[0.049798, -0.576272, 0.0],
[0.049798, 0.710988, 0.0],
[-0.87675, -1.151844, 0.0],
[0.969183, -1.154639, 0.0],
[-0.690013, 1.498185, 0.0]],
'symbols': 'CCHHH',
'thermal correction': 2.5483},
'C2H4': {'CAS No.': 74851,
'ZPE': 31.5267,
'charges': None,
'database': 'G2-1',
'description': 'Ethylene (H2C=CH2), D2h symm.',
'enthalpy': 12.5,
'ionization energy': 11.4,
'magmoms': None,
'name': 'C_2H_4',
'position_pyscf': 'C 0.0, 0.0, 0.66748; C 0.0, 0.0, -0.66748; H 0.0, 0.922832, 1.237695; H 0.0, -0.922832, 1.237695; H 0.0, 0.922832, -1.237695; H 0.0, -0.922832, -1.237695',
'positions': [[0.0, 0.0, 0.66748],
[0.0, 0.0, -0.66748],
[0.0, 0.922832, 1.237695],
[0.0, -0.922832, 1.237695],
[0.0, 0.922832, -1.237695],
[0.0, -0.922832, -1.237695]],
'symbols': 'CCHHHH',
'thermal correction': 2.51,
'vertical ionization energy': 11.49},
'C2H5': {'CAS No.': 2025561,
'ZPE': 36.5675,
'charges': None,
'database': 'G2-2',
'description': "C2H5 radical, Staggered, Cs symm, 2-A'.",
'enthalpy': 28.9,
'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
'name': 'C_2H_5 (2A)',
'position_pyscf': 'C -0.014359, -0.694617, 0.0; C -0.014359, 0.794473, 0.0; H 1.006101, -1.104042, 0.0; H -0.517037, -1.093613, 0.884839; H -0.517037, -1.093613, -0.884839; H 0.100137, 1.346065, 0.923705; H 0.100137, 1.346065, -0.923705',
'positions': [[-0.014359, -0.694617, 0.0],
[-0.014359, 0.794473, 0.0],
[1.006101, -1.104042, 0.0],
[-0.517037, -1.093613, 0.884839],
[-0.517037, -1.093613, -0.884839],
[0.100137, 1.346065, 0.923705],
[0.100137, 1.346065, -0.923705]],
'symbols': 'CCHHHHH',
'thermal correction': 3.0942},
'C2H6': {'CAS No.': 74840,
'ZPE': 46.095,
'charges': None,
'database': 'G2-1',
'description': 'Ethane (H3C-CH3), D3d symm.',
'enthalpy': -20.1,
'magmoms': None,
'name': 'C_2H_6',
'position_pyscf': 'C 0.0, 0.0, 0.762209; C 0.0, 0.0, -0.762209; H 0.0, 1.018957, 1.157229; H -0.882443, -0.509479, 1.157229; H 0.882443, -0.509479, 1.157229; H 0.0, -1.018957, -1.157229; H -0.882443, 0.509479, -1.157229; H 0.882443, 0.509479, -1.157229',
'positions': [[0.0, 0.0, 0.762209],
[0.0, 0.0, -0.762209],
[0.0, 1.018957, 1.157229],
[-0.882443, -0.509479, 1.157229],
[0.882443, -0.509479, 1.157229],
[0.0, -1.018957, -1.157229],
[-0.882443, 0.509479, -1.157229],
[0.882443, 0.509479, -1.157229]],
'symbols': 'CCHHHHHH',
'thermal correction': 2.7912},
'C2H6CHOH': {'CAS No.': 67630,
'ZPE': 66.5612,
'charges': None,
'database': 'G2-2',
'description': 'Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.',
'enthalpy': -65.2,
'magmoms': None,
'name': '(CH_3)_2CHOH (isopropanol)',
'position_pyscf': 'O 0.027191, 1.363691, -0.167516; C -0.000926, 0.036459, 0.370128; H 0.859465, 1.775647, 0.121307; H 0.007371, 0.082145, 1.470506; C -1.313275, -0.563514, -0.088979; C 1.200721, -0.76448, -0.10492; H -1.334005, -0.607253, -1.181009; H 1.202843, -0.807817, -1.197189; H -2.147812, 0.054993, 0.247676; H 2.136462, -0.299324, 0.223164; H -1.438709, -1.574275, 0.30834; H 1.177736, -1.784436, 0.289967',
'positions': [[0.027191, 1.363691, -0.167516],
[-0.000926, 0.036459, 0.370128],
[0.859465, 1.775647, 0.121307],
[0.007371, 0.082145, 1.470506],
[-1.313275, -0.563514, -0.088979],
[1.200721, -0.76448, -0.10492],
[-1.334005, -0.607253, -1.181009],
[1.202843, -0.807817, -1.197189],
[-2.147812, 0.054993, 0.247676],
[2.136462, -0.299324, 0.223164],
[-1.438709, -1.574275, 0.30834],
[1.177736, -1.784436, 0.289967]],
'symbols': 'OCHHCCHHHHHH',
'thermal correction': 4.0732},
'C2H6NH': {'CAS No.': 124403,
'ZPE': 57.0287,
'charges': None,
'database': 'G2-2',
'description': 'Dimethylamine, (CH3)2NH, Cs symm.',
'enthalpy': -4.4,
'magmoms': None,
'name': '(CH_3)_2NH (dimethylamine)',
'position_pyscf': 'C -0.02753, -0.224702, 1.20488; N -0.02753, 0.59247, 0.0; C -0.02753, -0.224702, -1.20488; H 0.791501, -0.962742, 1.248506; H 0.039598, 0.421182, 2.083405; H -0.97222, -0.772987, 1.26175; H 0.805303, 1.17822, 0.0; H 0.791501, -0.962742, -1.248506; H 0.039598, 0.421182, -2.083405; H -0.97222, -0.772987, -1.26175',
'positions': [[-0.02753, -0.224702, 1.20488],
[-0.02753, 0.59247, 0.0],
[-0.02753, -0.224702, -1.20488],
[0.791501, -0.962742, 1.248506],
[0.039598, 0.421182, 2.083405],
[-0.97222, -0.772987, 1.26175],
[0.805303, 1.17822, 0.0],
[0.791501, -0.962742, -1.248506],
[0.039598, 0.421182, -2.083405],
[-0.97222, -0.772987, -1.26175]],
'symbols': 'CNCHHHHHHH',
'thermal correction': 3.376},
'C2H6SO': {'CAS No.': 67685,
'ZPE': 48.8479,
'charges': None,
'database': 'G2-2',
'description': 'Dimethylsulfoxide (CH3)2SO, Cs symm.',
'enthalpy': -36.2,
'magmoms': None,
'name': '(CH_3)_2SO (dimethyl sulfoxide)',
'position_pyscf': 'S 2e-06, 0.231838, -0.438643; O 2e-05, 1.500742, 0.379819; C 1.339528, -0.809022, 0.180717; C -1.339548, -0.808992, 0.180718; H 1.255835, -0.896385, 1.266825; H -2.279404, -0.313924, -0.068674; H 1.304407, -1.793327, -0.292589; H 2.279395, -0.313974, -0.068674; H -1.304447, -1.793298, -0.292587; H -1.255857, -0.896355, 1.266826',
'positions': [[2e-06, 0.231838, -0.438643],
[2e-05, 1.500742, 0.379819],
[1.339528, -0.809022, 0.180717],
[-1.339548, -0.808992, 0.180718],
[1.255835, -0.896385, 1.266825],
[-2.279404, -0.313924, -0.068674],
[1.304407, -1.793327, -0.292589],
[2.279395, -0.313974, -0.068674],
[-1.304447, -1.793298, -0.292587],
[-1.255857, -0.896355, 1.266826]],
'symbols': 'SOCCHHHHHH',
'thermal correction': 4.1905},
'C3H4_C2v': {'CAS No.': 2781853,
'ZPE': 34.7603,
'charges': None,
'database': 'G2-2',
'description': 'Cyclopropene (C3H4), C2v symm.',
'enthalpy': 66.2,
'magmoms': None,
'name': 'C_3H_4 (cyclopropene)',
'position_pyscf': 'C 0.0, 0.0, 0.858299; C 0.0, -0.650545, -0.498802; C 0.0, 0.650545, -0.498802; H 0.912438, 0.0, 1.456387; H -0.912438, 0.0, 1.456387; H 0.0, -1.584098, -1.038469; H 0.0, 1.584098, -1.038469',
'positions': [[0.0, 0.0, 0.858299],
[0.0, -0.650545, -0.498802],
[0.0, 0.650545, -0.498802],
[0.912438, 0.0, 1.456387],
[-0.912438, 0.0, 1.456387],
[0.0, -1.584098, -1.038469],
[0.0, 1.584098, -1.038469]],
'symbols': 'CCCHHHH',
'thermal correction': 2.6763},
'C3H4_C3v': {'CAS No.': 74997,
'ZPE': 34.2614,
'charges': None,
'database': 'G2-2',
'description': 'Propyne (C3H4), C3v symm.',
'enthalpy': 44.2,
'magmoms': None,
'name': 'CH_3CCH (propyne)',
'position_pyscf': 'C 0.0, 0.0, 0.214947; C 0.0, 0.0, 1.43313; C 0.0, 0.0, -1.246476; H 0.0, 0.0, 2.498887; H 0.0, 1.021145, -1.636167; H 0.884337, -0.510572, -1.636167; H -0.884337, -0.510572, -1.636167',
'positions': [[0.0, 0.0, 0.214947],
[0.0, 0.0, 1.43313],
[0.0, 0.0, -1.246476],
[0.0, 0.0, 2.498887],
[0.0, 1.021145, -1.636167],
[0.884337, -0.510572, -1.636167],
[-0.884337, -0.510572, -1.636167]],
'symbols': 'CCCHHHH',
'thermal correction': 3.1193},
'C3H4_D2d': {'CAS No.': 463490,
'ZPE': 34.1189,
'charges': None,
'database': 'G2-2',
'description': 'Allene (C3H4), D2d symm.',
'enthalpy': 45.5,
'magmoms': None,
'name': 'CH_2:C:CH_2 (allene)',
'position_pyscf': 'C 0.0, 0.0, 0.0; C 0.0, 0.0, 1.31119; C 0.0, 0.0, -1.31119; H 0.0, 0.926778, 1.876642; H 0.0, -0.926778, 1.876642; H 0.926778, 0.0, -1.876642; H -0.926778, 0.0, -1.876642',
'positions': [[0.0, 0.0, 0.0],
[0.0, 0.0, 1.31119],
[0.0, 0.0, -1.31119],
[0.0, 0.926778, 1.876642],
[0.0, -0.926778, 1.876642],
[0.926778, 0.0, -1.876642],
[-0.926778, 0.0, -1.876642]],
'symbols': 'CCCHHHH',
'thermal correction': 2.9744},
'C3H6_Cs': {'CAS No.': 115071,
'ZPE': 49.1836,
'charges': None,
'database': 'G2-2',
'description': 'Propene (C3H6), Cs symm.',
'enthalpy': 4.8,
'magmoms': None,
'name': 'CH_3CH:CH_2 (propylene)',
'position_pyscf': 'C 1.29129, 0.133682, 0.0; C 0.0, 0.479159, 0.0; H 1.60116, -0.90742, 0.0; H 2.0808, 0.877337, 0.0; H -0.263221, 1.536098, 0.0; C -1.139757, -0.492341, 0.0; H -0.776859, -1.523291, 0.0; H -1.77554, -0.352861, 0.88042; H -1.77554, -0.352861, -0.88042',
'positions': [[1.29129, 0.133682, 0.0],
[0.0, 0.479159, 0.0],
[1.60116, -0.90742, 0.0],
[2.0808, 0.877337, 0.0],
[-0.263221, 1.536098, 0.0],
[-1.139757, -0.492341, 0.0],
[-0.776859, -1.523291, 0.0],
[-1.77554, -0.352861, 0.88042],
[-1.77554, -0.352861, -0.88042]],
'symbols': 'CCHHHCHHH',
'thermal correction': 3.1727},
'C3H6_D3h': {'CAS No.': 75194,
'ZPE': 50.2121,
'charges': None,
'database': 'G2-2',
'description': 'Cyclopropane (C3H6), D3h symm.',
'enthalpy': 12.7,
'magmoms': None,
'name': 'C_3H_6 (cyclopropane)',
'position_pyscf': 'C 0.0, 0.866998, 0.0; C 0.750842, -0.433499, 0.0; C -0.750842, -0.433499, 0.0; H 0.0, 1.455762, 0.910526; H 0.0, 1.455762, -0.910526; H 1.260727, -0.727881, -0.910526; H 1.260727, -0.727881, 0.910526; H -1.260727, -0.727881, 0.910526; H -1.260727, -0.727881, -0.910526',
'positions': [[0.0, 0.866998, 0.0],
[0.750842, -0.433499, 0.0],
[-0.750842, -0.433499, 0.0],
[0.0, 1.455762, 0.910526],
[0.0, 1.455762, -0.910526],
[1.260727, -0.727881, -0.910526],
[1.260727, -0.727881, 0.910526],
[-1.260727, -0.727881, 0.910526],
[-1.260727, -0.727881, -0.910526]],
'symbols': 'CCCHHHHHH',
'thermal correction': 2.7272},
'C3H7': {'CAS No.': 2025550,
'ZPE': 54.2928,
'charges': None,
'database': 'G2-2',
'description': "(CH3)2CH radical, Cs symm, 2-A'.",
'enthalpy': 21.5,
'magmoms': [1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
'name': '(CH_3)_2CH (2A)',
'position_pyscf': 'C 0.014223, 0.54385, 0.0; C 0.014223, -0.199742, 1.291572; C 0.014223, -0.199742, -1.291572; H -0.32289, 1.575329, 0.0; H 0.221417, 0.459174, 2.138477; H 0.221417, 0.459174, -2.138477; H -0.955157, -0.684629, 1.484633; H 0.767181, -0.995308, 1.286239; H 0.767181, -0.995308, -1.286239; H -0.955157, -0.684629, -1.484633',
'positions': [[0.014223, 0.54385, 0.0],
[0.014223, -0.199742, 1.291572],
[0.014223, -0.199742, -1.291572],
[-0.32289, 1.575329, 0.0],
[0.221417, 0.459174, 2.138477],
[0.221417, 0.459174, -2.138477],
[-0.955157, -0.684629, 1.484633],
[0.767181, -0.995308, 1.286239],
[0.767181, -0.995308, -1.286239],
[-0.955157, -0.684629, -1.484633]],
'symbols': 'CCCHHHHHHH',
'thermal correction': 3.8435},
'C3H7Cl': {'CAS No.': 540545,
'ZPE': 58.6696,
'charges': None,
'database': 'G2-2',
'description': 'Propyl chloride (CH3CH2CH2Cl), Cs symm.',
'enthalpy': -31.5,
'magmoms': None,
'name': 'CH_3CH_2CH_2Cl (propyl chloride)',
'position_pyscf': 'C 0.892629, -0.642344, 0.0; C 2.365587, -0.245168, 0.0; C 0.0, 0.582921, 0.0; H 0.663731, -1.252117, 0.879201; H 0.663731, -1.252117, -0.879201; H 3.005476, -1.130924, 0.0; Cl -1.73281, 0.139743, 0.0; H 2.614882, 0.347704, -0.88473; H 2.614882, 0.347704, 0.88473; H 0.172881, 1.195836, 0.88646; H 0.172881, 1.195836, -0.88646',
'positions': [[0.892629, -0.642344, 0.0],
[2.365587, -0.245168, 0.0],
[0.0, 0.582921, 0.0],
[0.663731, -1.252117, 0.879201],
[0.663731, -1.252117, -0.879201],
[3.005476, -1.130924, 0.0],
[-1.73281, 0.139743, 0.0],
[2.614882, 0.347704, -0.88473],
[2.614882, 0.347704, 0.88473],
[0.172881, 1.195836, 0.88646],
[0.172881, 1.195836, -0.88646]],
'symbols': 'CCCHHHClHHHH',
'thermal correction': 3.9885},
'C3H8': {'CAS No.': 74986,
'ZPE': 63.8008,
'charges': None,
'database': 'G2-2',
'description': 'Propane (C3H8), C2v symm.',
'enthalpy': -25.0,
'magmoms': None,
'name': 'C_3H_8 (propane)',
'position_pyscf': 'C 0.0, 0.0, 0.587716; C 0.0, 1.266857, -0.260186; C 0.0, -1.266857, -0.260186; H -0.876898, 0.0, 1.244713; H 0.876898, 0.0, 1.244713; H 0.0, 2.16615, 0.362066; H 0.0, -2.16615, 0.362066; H 0.883619, 1.304234, -0.904405; H -0.883619, 1.304234, -0.904405; H -0.883619, -1.304234, -0.904405; H 0.883619, -1.304234, -0.904405',
'positions': [[0.0, 0.0, 0.587716],
[0.0, 1.266857, -0.260186],
[0.0, -1.266857, -0.260186],
[-0.876898, 0.0, 1.244713],
[0.876898, 0.0, 1.244713],
[0.0, 2.16615, 0.362066],
[0.0, -2.16615, 0.362066],
[0.883619, 1.304234, -0.904405],
[-0.883619, 1.304234, -0.904405],
[-0.883619, -1.304234, -0.904405],
[0.883619, -1.304234, -0.904405]],
'symbols': 'CCCHHHHHHHH',
'thermal correction': 3.4632},
'C3H9C': {'CAS No.': 1605738,
'ZPE': 71.7833,
'charges': None,
'database': 'G2-2',
'description': 't-Butyl radical, (CH3)3C, C3v symm.',
'enthalpy': 12.3,
'magmoms': [1.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0],
'name': '(CH_3)_3C (t-butyl radical)',
'position_pyscf': 'C 0.0, 0.0, 0.191929; C 0.0, 1.478187, -0.020866; C 1.280147, -0.739093, -0.020866; C -1.280147, -0.739093, -0.020866; H 0.0, 1.731496, -1.093792; H -0.887043, 1.945769, 0.417565; H 0.887043, 1.945769, 0.417565; H 1.49952, -0.865748, -1.093792; H 2.128607, -0.204683, 0.417565; H 1.241564, -1.741086, 0.417565; H -1.49952, -0.865748, -1.093792; H -1.241564, -1.741086, 0.417565; H -2.128607, -0.204683, 0.417565',
'positions': [[0.0, 0.0, 0.191929],
[0.0, 1.478187, -0.020866],
[1.280147, -0.739093, -0.020866],
[-1.280147, -0.739093, -0.020866],
[0.0, 1.731496, -1.093792],
[-0.887043, 1.945769, 0.417565],
[0.887043, 1.945769, 0.417565],
[1.49952, -0.865748, -1.093792],
[2.128607, -0.204683, 0.417565],
[1.241564, -1.741086, 0.417565],
[-1.49952, -0.865748, -1.093792],
[-1.241564, -1.741086, 0.417565],
[-2.128607, -0.204683, 0.417565]],
'symbols': 'CCCCHHHHHHHHH',
'thermal correction': 4.6662},
'C3H9N': {'CAS No.': 75503,
'ZPE': 74.1584,
'charges': None,
'database': 'G2-2',
'description': 'Trimethyl Amine, (CH3)3N, C3v symm.',
'enthalpy': -5.7,
'magmoms': None,
'name': '(CH_3)_3N (trimethylamine)',
'position_pyscf': 'N 0.0, 0.0, 0.395846; C 0.0, 1.378021, -0.065175; C 1.193401, -0.689011, -0.065175; C -1.193401, -0.689011, -0.065175; H 0.0, 1.461142, -1.167899; H 0.886156, 1.891052, 0.317655; H -0.886156, 1.891052, 0.317655; H 1.265386, -0.730571, -1.167899; H 1.194621, -1.71296, 0.317655; H 2.080777, -0.178092, 0.317655; H -1.265386, -0.730571, -1.167899; H -2.080777, -0.178092, 0.317655; H -1.194621, -1.71296, 0.317655',
'positions': [[0.0, 0.0, 0.395846],
[0.0, 1.378021, -0.065175],
[1.193401, -0.689011, -0.065175],
[-1.193401, -0.689011, -0.065175],
[0.0, 1.461142, -1.167899],
[0.886156, 1.891052, 0.317655],
[-0.886156, 1.891052, 0.317655],
[1.265386, -0.730571, -1.167899],
[1.194621, -1.71296, 0.317655],
[2.080777, -0.178092, 0.317655],
[-1.265386, -0.730571, -1.167899],
[-2.080777, -0.178092, 0.317655],
[-1.194621, -1.71296, 0.317655]],
'symbols': 'NCCCHHHHHHHHH',
'thermal correction': 4.0631},
'C4H4NH': {'CAS No.': 109977,
'ZPE': 50.9688,
'charges': None,
'database': 'G2-2',
'description': 'Pyrrole (Planar cyclic C4H4NH), C2v symm.',
'enthalpy': 25.9,
'magmoms': None,
'name': 'C_4H_5N (pyrrole)',
'position_pyscf': 'H 0.0, 0.0, 2.129296; N 0.0, 0.0, 1.118684; C 0.0, 1.124516, 0.333565; C 0.0, -1.124516, 0.333565; C 0.0, 0.708407, -0.983807; C 0.0, -0.708407, -0.983807; H 0.0, 2.112872, 0.770496; H 0.0, -2.112872, 0.770496; H 0.0, 1.357252, -1.849085; H 0.0, -1.357252, -1.849085',
'positions': [[0.0, 0.0, 2.129296],
[0.0, 0.0, 1.118684],
[0.0, 1.124516, 0.333565],
[0.0, -1.124516, 0.333565],
[0.0, 0.708407, -0.983807],
[0.0, -0.708407, -0.983807],
[0.0, 2.112872, 0.770496],
[0.0, -2.112872, 0.770496],
[0.0, 1.357252, -1.849085],
[0.0, -1.357252, -1.849085]],
'symbols': 'HNCCCCHHHH',
'thermal correction': 3.1156},
'C4H4O': {'CAS No.': 110009,
'ZPE': 43.2116,
'charges': None,
'database': 'G2-2',
'description': 'Furan (cyclic C4H4O), C2v symm.',
'enthalpy': -8.3,
'magmoms': None,
'name': 'C_4H_4O (furan)',
'position_pyscf': 'O 0.0, 0.0, 1.163339; C 0.0, 1.0947, 0.348039; C 0.0, -1.0947, 0.348039; C 0.0, 0.7132, -0.962161; C 0.0, -0.7132, -0.962161; H 0.0, 2.049359, 0.851113; H 0.0, -2.049359, 0.851113; H 0.0, 1.370828, -1.819738; H 0.0, -1.370828, -1.819738',
'positions': [[0.0, 0.0, 1.163339],
[0.0, 1.0947, 0.348039],
[0.0, -1.0947, 0.348039],
[0.0, 0.7132, -0.962161],
[0.0, -0.7132, -0.962161],
[0.0, 2.049359, 0.851113],
[0.0, -2.049359, 0.851113],
[0.0, 1.370828, -1.819738],
[0.0, -1.370828, -1.819738]],
'symbols': 'OCCCCHHHH',
'thermal correction': 2.948},
'C4H4S': {'CAS No.': 110021,
'ZPE': 41.2029,
'charges': None,
'database': 'G2-2',
'description': 'Thiophene (cyclic C4H4S), C2v symm.',
'enthalpy': 27.5,
'magmoms': None,
'name': 'C_4H_4S (thiophene)',
'position_pyscf': 'S 0.0, 0.0, 1.189753; C 0.0, 1.233876, -0.001474; C 0.0, -1.233876, -0.001474; C 0.0, 0.709173, -1.272322; C 0.0, -0.709173, -1.272322; H 0.0, 2.275343, 0.291984; H 0.0, -2.275343, 0.291984; H 0.0, 1.321934, -2.167231; H 0.0, -1.321934, -2.167231',
'positions': [[0.0, 0.0, 1.189753],
[0.0, 1.233876, -0.001474],
[0.0, -1.233876, -0.001474],
[0.0, 0.709173, -1.272322],
[0.0, -0.709173, -1.272322],
[0.0, 2.275343, 0.291984],
[0.0, -2.275343, 0.291984],
[0.0, 1.321934, -2.167231],
[0.0, -1.321934, -2.167231]],
'symbols': 'SCCCCHHHH',
'thermal correction': 3.1702},
'C5H5N': {'CAS No.': 110861,
'ZPE': 54.823,
'charges': None,
'database': 'G2-2',
'description': 'Pyridine (cyclic C5H5N), C2v symm.',
'enthalpy': 33.6,
'magmoms': None,
'name': 'C_5H_5N (pyridine)',
'position_pyscf': 'N 0.0, 0.0, 1.424672; C 0.0, 0.0, -1.386178; C 0.0, 1.144277, 0.720306; C 0.0, -1.144277, 0.720306; C 0.0, -1.196404, -0.672917; C 0.0, 1.196404, -0.672917; H 0.0, 0.0, -2.473052; H 0.0, 2.060723, 1.307477; H 0.0, -2.060723, 1.307477; H 0.0, -2.155293, -1.183103; H 0.0, 2.155293, -1.183103',
'positions': [[0.0, 0.0, 1.424672],
[0.0, 0.0, -1.386178],
[0.0, 1.144277, 0.720306],
[0.0, -1.144277, 0.720306],
[0.0, -1.196404, -0.672917],
[0.0, 1.196404, -0.672917],
[0.0, 0.0, -2.473052],
[0.0, 2.060723, 1.307477],
[0.0, -2.060723, 1.307477],
[0.0, -2.155293, -1.183103],
[0.0, 2.155293, -1.183103]],
'symbols': 'NCCCCCHHHHH',
'thermal correction': 3.3007},
'C5H8': {'CAS No.': 157404,
'ZPE': 70.9964,
'charges': None,
'database': 'G2-2',
'description': 'Spiropentane (C5H8), D2d symm.',
'enthalpy': 44.3,
'magmoms': None,
'name': 'C_5H_8 (spiropentane)',
'position_pyscf': 'C 0.0, 0.0, 0.0; C 0.0, 0.762014, 1.265752; C 0.0, -0.762014, 1.265752; C 0.762014, 0.0, -1.265752; C -0.762014, 0.0, -1.265752; H -0.914023, 1.265075, 1.56809; H 0.914023, 1.265075, 1.56809; H -0.914023, -1.265075, 1.56809; H 0.914023, -1.265075, 1.56809; H 1.265075, -0.914023, -1.56809; H 1.265075, 0.914023, -1.56809; H -1.265075, -0.914023, -1.56809; H -1.265075, 0.914023, -1.56809',
'positions': [[0.0, 0.0, 0.0],
[0.0, 0.762014, 1.265752],
[0.0, -0.762014, 1.265752],
[0.762014, 0.0, -1.265752],
[-0.762014, 0.0, -1.265752],
[-0.914023, 1.265075, 1.56809],
[0.914023, 1.265075, 1.56809],
[-0.914023, -1.265075, 1.56809],
[0.914023, -1.265075, 1.56809],
[1.265075, -0.914023, -1.56809],
[1.265075, 0.914023, -1.56809],
[-1.265075, -0.914023, -1.56809],
[-1.265075, 0.914023, -1.56809]],
'symbols': 'CCCCCHHHHHHHH',
'thermal correction': 3.7149},
'C6H6': {'CAS No.': 71432,
'ZPE': 61.9252,
'charges': None,
'database': 'G2-2',
'description': 'Benzene (C6H6), D6h symm.',
'enthalpy': 19.7,
'ionization energy': 9.24,
'magmoms': None,
'name': 'C_6H_6 (benzene)',
'position_pyscf': 'C 0.0, 1.395248, 0.0; C 1.20832, 0.697624, 0.0; C 1.20832, -0.697624, 0.0; C 0.0, -1.395248, 0.0; C -1.20832, -0.697624, 0.0; C -1.20832, 0.697624, 0.0; H 0.0, 2.48236, 0.0; H 2.149787, 1.24118, 0.0; H 2.149787, -1.24118, 0.0; H 0.0, -2.48236, 0.0; H -2.149787, -1.24118, 0.0; H -2.149787, 1.24118, 0.0',
'positions': [[0.0, 1.395248, 0.0],
[1.20832, 0.697624, 0.0],
[1.20832, -0.697624, 0.0],
[0.0, -1.395248, 0.0],
[-1.20832, -0.697624, 0.0],
[-1.20832, 0.697624, 0.0],
[0.0, 2.48236, 0.0],
[2.149787, 1.24118, 0.0],
[2.149787, -1.24118, 0.0],
[0.0, -2.48236, 0.0],
[-2.149787, -1.24118, 0.0],
[-2.149787, 1.24118, 0.0]],
'symbols': 'CCCCCCHHHHHH',
'thermal correction': 3.3886,
'vertical ionization energy': 9.25},
'CCH': {'CAS No.': 2122487,
'ZPE': 7.8533,
'charges': None,
'database': 'G2-2',
'description': 'CCH radical, C*v symm.',
'enthalpy': 135.1,
'magmoms': [0.0, 1.0, 0.0],
'name': 'CCH(Ethynyl radical)',
'position_pyscf': 'C 0.0, 0.0, -0.462628; C 0.0, 0.0, 0.717162; H 0.0, 0.0, -1.527198',
'positions': [[0.0, 0.0, -0.462628],
[0.0, 0.0, 0.717162],
[0.0, 0.0, -1.527198]],
'symbols': 'CCH',
'thermal correction': 2.783},
'CCl4': {'CAS No.': 56235,
'ZPE': 5.7455,
'charges': None,
'database': 'G2-2',
'description': 'CCl4, Td symm.',
'enthalpy': -22.9,
'magmoms': None,
'name': 'CCl_4',
'position_pyscf': 'C 0.0, 0.0, 0.0; Cl 1.02134, 1.02134, 1.02134; Cl -1.02134, -1.02134, 1.02134; Cl -1.02134, 1.02134, -1.02134; Cl 1.02134, -1.02134, -1.02134',
'positions': [[0.0, 0.0, 0.0],
[1.02134, 1.02134, 1.02134],
[-1.02134, -1.02134, 1.02134],
[-1.02134, 1.02134, -1.02134],
[1.02134, -1.02134, -1.02134]],
'symbols': 'CClClClCl',
'thermal correction': 4.1754},
'CF3CN': {'CAS No.': 353855,
'ZPE': 14.102,
'charges': None,
'database': 'G2-2',
'description': 'CF3CN, C3v symm.',
'enthalpy': -118.4,
'magmoms': None,
'name': 'CF_3CN',
'position_pyscf': 'C 0.0, 0.0, -0.32635; C 0.0, 0.0, 1.15083; F 0.0, 1.257579, -0.787225; F 1.089096, -0.62879, -0.787225; F -1.089096, -0.62879, -0.787225; N 0.0, 0.0, 2.329741',
'positions': [[0.0, 0.0, -0.32635],
[0.0, 0.0, 1.15083],
[0.0, 1.257579, -0.787225],
[1.089096, -0.62879, -0.787225],
[-1.089096, -0.62879, -0.787225],
[0.0, 0.0, 2.329741]],
'symbols': 'CCFFFN',
'thermal correction': 3.7996},
'CF4': {'CAS No.': 75730,
'ZPE': 10.5999,
'charges': None,
'database': 'G2-2',
'description': 'CF4, Td symm.',
'enthalpy': -223.0,
'magmoms': None,
'name': 'CF_4(Carbon tetrafluoride)',
'position_pyscf': 'C 0.0, 0.0, 0.0; F 0.767436, 0.767436, 0.767436; F -0.767436, -0.767436, 0.767436; F -0.767436, 0.767436, -0.767436; F 0.767436, -0.767436, -0.767436',
'positions': [[0.0, 0.0, 0.0],
[0.767436, 0.767436, 0.767436],
[-0.767436, -0.767436, 0.767436],
[-0.767436, 0.767436, -0.767436],
[0.767436, -0.767436, -0.767436]],
'symbols': 'CFFFF',
'thermal correction': 3.0717},
'CH': {'CAS No.': 3315375,
'ZPE': 3.9659,
'charges': None,
'database': 'G2-1',
'description': 'CH radical. Doublet, C*v symm.',
'enthalpy': 142.5,
'ionization energy': 10.64,
'magmoms': [1.0, 0.0],
'name': 'CH(Methylidyne)',
'position_pyscf': 'C 0.0, 0.0, 0.160074; H 0.0, 0.0, -0.960446',
'positions': [[0.0, 0.0, 0.160074], [0.0, 0.0, -0.960446]],
'symbols': 'CH',
'thermal correction': 2.0739},
'CH2NHCH2': {'CAS No.': 151564,
'ZPE': 43.3728,
'charges': None,
'database': 'G2-2',
'description': 'Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.',
'enthalpy': 30.2,
'magmoms': None,
'name': 'C_2H_4NH (aziridine)',
'position_pyscf': 'C -0.03845, -0.397326, 0.739421; N -0.03845, 0.875189, 0.0; C -0.03845, -0.397326, -0.739421; H 0.903052, 1.268239, 0.0; H -0.955661, -0.604926, 1.280047; H -0.955661, -0.604926, -1.280047; H 0.869409, -0.708399, 1.249033; H 0.869409, -0.708399, -1.249033',
'positions': [[-0.03845, -0.397326, 0.739421],
[-0.03845, 0.875189, 0.0],
[-0.03845, -0.397326, -0.739421],
[0.903052, 1.268239, 0.0],
[-0.955661, -0.604926, 1.280047],
[-0.955661, -0.604926, -1.280047],
[0.869409, -0.708399, 1.249033],
[0.869409, -0.708399, -1.249033]],
'symbols': 'CNCHHHHH',
'thermal correction': 2.6399},
'CH2OCH2': {'CAS No.': 75218,
'ZPE': 35.4204,
'charges': None,
'database': 'G2-2',
'description': 'Oxirane (cyclic CH2-O-CH2 ring), C2v symm.',
'enthalpy': -12.6,
'magmoms': None,
'name': 'C_2H_4O (Oxirane)',
'position_pyscf': 'C 0.0, 0.73158, -0.375674; O 0.0, 0.0, 0.86095; C 0.0, -0.73158, -0.375674; H 0.919568, 1.268821, -0.594878; H -0.919568, 1.268821, -0.594878; H -0.919568, -1.268821, -0.594878; H 0.919568, -1.268821, -0.594878',
'positions': [[0.0, 0.73158, -0.375674],
[0.0, 0.0, 0.86095],
[0.0, -0.73158, -0.375674],
[0.919568, 1.268821, -0.594878],
[-0.919568, 1.268821, -0.594878],
[-0.919568, -1.268821, -0.594878],
[0.919568, -1.268821, -0.594878]],
'symbols': 'COCHHHH',
'thermal correction': 2.5816},
'CH2SCH2': {'CAS No.': 420122,
'ZPE': 33.9483,
'charges': None,
'database': 'G2-2',
'description': 'Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.',
'enthalpy': 19.6,
'magmoms': None,
'name': 'C_2H_4S (Thiirane)',
'position_pyscf': 'C 0.0, -0.739719, -0.792334; S 0.0, 0.0, 0.863474; C 0.0, 0.739719, -0.792334; H -0.91394, -1.250142, -1.076894; H 0.91394, -1.250142, -1.076894; H 0.91394, 1.250142, -1.076894; H -0.91394, 1.250142, -1.076894',
'positions': [[0.0, -0.739719, -0.792334],
[0.0, 0.0, 0.863474],
[0.0, 0.739719, -0.792334],
[-0.91394, -1.250142, -1.076894],
[0.91394, -1.250142, -1.076894],
[0.91394, 1.250142, -1.076894],
[-0.91394, 1.250142, -1.076894]],
'symbols': 'CSCHHHH',
'thermal correction': 2.729},
'CH2_s1A1d': {'CAS No.': 2465567,
'ZPE': 10.2422,
'charges': None,
'database': 'G2-1',
'description': 'Singlet methylene (CH2), C2v symm, 1-A1.',
'enthalpy': 102.8,
'magmoms': None,
'name': 'CH_2 (^1A_1)',
'position_pyscf': 'C 0.0, 0.0, 0.174343; H 0.0, 0.862232, -0.523029; H 0.0, -0.862232, -0.523029',
'positions': [[0.0, 0.0, 0.174343],
[0.0, 0.862232, -0.523029],
[0.0, -0.862232, -0.523029]],
'symbols': 'CHH',
'thermal correction': 2.3745},
'CH2_s3B1d': {'CAS No.': 2465567,
'ZPE': 10.6953,
'charges': None,
'database': 'G2-1',
'description': 'Triplet methylene (CH2), C2v symm, 3-B1.',
'enthalpy': 93.7,
'ionization energy': 10.4,
'magmoms': [2.0, 0.0, 0.0],
'name': 'CH_2 (^3B_1)',
'position_pyscf': 'C 0.0, 0.0, 0.110381; H 0.0, 0.982622, -0.331142; H 0.0, -0.982622, -0.331142',
'positions': [[0.0, 0.0, 0.110381],
[0.0, 0.982622, -0.331142],
[0.0, -0.982622, -0.331142]],
'symbols': 'CHH',
'thermal correction': 2.3877},
'CH3': {'CAS No.': 2229074,
'ZPE': 18.3383,
'charges': None,
'database': 'G2-1',
'description': 'Methyl radical (CH3), D3h symm.',
'enthalpy': 35.0,
'ionization energy': 9.84,
'magmoms': [1.0, 0.0, 0.0, 0.0],
'name': 'CH_3',
'position_pyscf': 'C 0.0, 0.0, 0.0; H 0.0, 1.07841, 0.0; H 0.93393, -0.539205, 0.0; H -0.93393, -0.539205, 0.0',
'positions': [[0.0, 0.0, 0.0],
[0.0, 1.07841, 0.0],
[0.93393, -0.539205, 0.0],
[-0.93393, -0.539205, 0.0]],
'symbols': 'CHHH',
'thermal correction': 2.5383},
'CH3CH2Cl': {'CAS No.': 75003,
'ZPE': 41.0686,
'charges': None,
'database': 'G2-2',
'description': 'Ethyl chloride (CH3-CH2-Cl), Cs symm.',
'enthalpy': -26.8,
'magmoms': None,
'name': 'C_2H_5Cl (ethyl chloride)',
'position_pyscf': 'C 0.0, 0.807636, 0.0; C 1.505827, 0.647832, 0.0; Cl -0.823553, -0.77997, 0.0; H -0.344979, 1.341649, 0.885248; H -0.344979, 1.341649, -0.885248; H 1.976903, 1.634877, 0.0; H 1.839246, 0.10425, 0.885398; H 1.839246, 0.10425, -0.885398',
'positions': [[0.0, 0.807636, 0.0],
[1.505827, 0.647832, 0.0],
[-0.823553, -0.77997, 0.0],
[-0.344979, 1.341649, 0.885248],
[-0.344979, 1.341649, -0.885248],
[1.976903, 1.634877, 0.0],
[1.839246, 0.10425, 0.885398],
[1.839246, 0.10425, -0.885398]],
'symbols': 'CCClHHHHH',
'thermal correction': 3.1488},
'CH3CH2NH2': {'CAS No.': 75047,
'ZPE': 57.242,
'charges': None,
'database': 'G2-2',
'description': 'Trans-Ethylamine (CH3-CH2-NH2), Cs symm.',
'enthalpy': -11.3,
'magmoms': None,
'name': 'CH_3CH_2NH_2 (trans ethylamine)',
'position_pyscf': 'C 1.210014, -0.353598, 0.0; C 0.0, 0.575951, 0.0; N -1.305351, -0.087478, 0.0; H 2.14931, 0.208498, 0.0; H 1.201796, -0.99776, 0.884909; H 1.201796, -0.99776, -0.884909; H 0.034561, 1.230963, -0.876478; H 0.034561, 1.230963, 0.876478; H -1.372326, -0.69834, 0.813132; H -1.372326, -0.69834, -0.813132',
'positions': [[1.210014, -0.353598, 0.0],
[0.0, 0.575951, 0.0],
[-1.305351, -0.087478, 0.0],
[2.14931, 0.208498, 0.0],
[1.201796, -0.99776, 0.884909],
[1.201796, -0.99776, -0.884909],
[0.034561, 1.230963, -0.876478],
[0.034561, 1.230963, 0.876478],
[-1.372326, -0.69834, 0.813132],
[-1.372326, -0.69834, -0.813132]],
'symbols': 'CCNHHHHHHH',
'thermal correction': 3.3678},
'CH3CH2O': {'CAS No.': 2154509,
'ZPE': 39.444,
'charges': None,
'database': 'G2-2',
'description': "CH3CH2O radical, Cs symm, 2-A''.",
'enthalpy': -3.7,
'magmoms': [0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0],
'name': 'CH_3CH_2O (Ethoxy radical)',
'position_pyscf': 'C 1.004757, -0.568263, 0.0; C 0.0, 0.588691, 0.0; O -1.260062, 0.000729, 0.0; H 0.146956, 1.204681, 0.896529; H 0.146956, 1.204681, -0.896529; H 2.019363, -0.1641, 0.0; H 0.86934, -1.186832, 0.888071; H 0.86934, -1.186832, -0.888071',
'positions': [[1.004757, -0.568263, 0.0],
[0.0, 0.588691, 0.0],
[-1.260062, 0.000729, 0.0],
[0.146956, 1.204681, 0.896529],
[0.146956, 1.204681, -0.896529],
[2.019363, -0.1641, 0.0],
[0.86934, -1.186832, 0.888071],
[0.86934, -1.186832, -0.888071]],
'symbols': 'CCOHHHHH',
'thermal correction': 3.0158},
'CH3CH2OCH3': {'CAS No.': 540670,
'ZPE': 66.6936,
'charges': None,
'database': 'G2-2',
'description': 'Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.',
'enthalpy': -51.7,
'magmoms': None,
'name': 'C_2H_5OCH_3 (Methoxyethane)',
'position_pyscf': 'O 0.006429, -0.712741, 0.0; C 0.0, 0.705845, 0.0; C 1.324518, -1.226029, 0.0; C -1.442169, 1.160325, 0.0; H 0.530962, 1.086484, 0.886881; H 0.530962, 1.086484, -0.886881; H 1.241648, -2.313325, 0.0; H 1.881329, -0.905925, -0.89171; H 1.881329, -0.905925, 0.89171; H -1.954863, 0.780605, -0.885855; H -1.954863, 0.780605, 0.885855; H -1.502025, 2.252083, 0.0',
'positions': [[0.006429, -0.712741, 0.0],
[0.0, 0.705845, 0.0],
[1.324518, -1.226029, 0.0],
[-1.442169, 1.160325, 0.0],
[0.530962, 1.086484, 0.886881],
[0.530962, 1.086484, -0.886881],
[1.241648, -2.313325, 0.0],
[1.881329, -0.905925, -0.89171],
[1.881329, -0.905925, 0.89171],
[-1.954863, 0.780605, -0.885855],
[-1.954863, 0.780605, 0.885855],
[-1.502025, 2.252083, 0.0]],
'symbols': 'OCCCHHHHHHHH',
'thermal correction': 4.1058},
'CH3CH2OH': {'CAS No.': 64175,
'ZPE': 49.3072,
'charges': None,
'database': 'G2-2',
'description': 'Ethanol (trans, CH3CH2OH), Cs symm.',
'enthalpy': -56.2,
'magmoms': None,
'name': 'CH_3CH_2OH (ethanol)',
'position_pyscf': 'C 1.168181, -0.400382, 0.0; C 0.0, 0.559462, 0.0; O -1.190083, -0.227669, 0.0; H -1.946623, 0.381525, 0.0; H 0.042557, 1.207508, 0.886933; H 0.042557, 1.207508, -0.886933; H 2.115891, 0.1448, 0.0; H 1.128599, -1.037234, 0.885881; H 1.128599, -1.037234, -0.885881',
'positions': [[1.168181, -0.400382, 0.0],
[0.0, 0.559462, 0.0],
[-1.190083, -0.227669, 0.0],
[-1.946623, 0.381525, 0.0],
[0.042557, 1.207508, 0.886933],
[0.042557, 1.207508, -0.886933],
[2.115891, 0.1448, 0.0],
[1.128599, -1.037234, 0.885881],
[1.128599, -1.037234, -0.885881]],
'symbols': 'CCOHHHHHH',
'thermal correction': 3.3252},
'CH3CH2SH': {'CAS No.': 75081,
'ZPE': 46.1583,
'charges': None,
'database': 'G2-2',
'description': 'ThioEthanol (CH3-CH2-SH), Cs symm.',
'enthalpy': -11.1,
'magmoms': None,
'name': 'C_2H_5SH (ethanethiol)',
'position_pyscf': 'C 1.514343, 0.679412, 0.0; C 0.0, 0.826412, 0.0; S -0.756068, -0.831284, 0.0; H -2.035346, -0.427738, 0.0; H -0.32497, 1.376482, 0.885793; H -0.32497, 1.376482, -0.885793; H 1.986503, 1.665082, 0.0; H 1.854904, 0.137645, 0.885494; H 1.854904, 0.137645, -0.885494',
'positions': [[1.514343, 0.679412, 0.0],
[0.0, 0.826412, 0.0],
[-0.756068, -0.831284, 0.0],
[-2.035346, -0.427738, 0.0],
[-0.32497, 1.376482, 0.885793],
[-0.32497, 1.376482, -0.885793],
[1.986503, 1.665082, 0.0],
[1.854904, 0.137645, 0.885494],
[1.854904, 0.137645, -0.885494]],
'symbols': 'CCSHHHHHH',
'thermal correction': 3.59},
'CH3CHO': {'CAS No.': 75070,
'ZPE': 34.2288,
'charges': None,
'database': 'G2-2',
'description': 'Acetaldehyde (CH3CHO), Cs symm.',
'enthalpy': -39.7,
'magmoms': None,
'name': 'CH_3CHO (acetaldehyde)',
'position_pyscf': 'O 1.218055, 0.36124, 0.0; C 0.0, 0.464133, 0.0; H -0.477241, 1.465295, 0.0; C -0.948102, -0.700138, 0.0; H -0.385946, -1.634236, 0.0; H -1.596321, -0.652475, 0.880946; H -1.596321, -0.652475, -0.880946',
'positions': [[1.218055, 0.36124, 0.0],
[0.0, 0.464133, 0.0],
[-0.477241, 1.465295, 0.0],
[-0.948102, -0.700138, 0.0],
[-0.385946, -1.634236, 0.0],
[-1.596321, -0.652475, 0.880946],
[-1.596321, -0.652475, -0.880946]],
'symbols': 'OCHCHHH',
'thermal correction': 3.0428},
'CH3CN': {'CAS No.': 75058,
'ZPE': 28.0001,
'charges': None,
'database': 'G2-2',
'description': 'Acetonitrile (CH3-CN), C3v symm.',
'enthalpy': 18.0,
'magmoms': None,
'name': 'CH_3CN (methyl cyanide)',
'position_pyscf': 'C 0.0, 0.0, -1.18693; C 0.0, 0.0, 0.273874; N 0.0, 0.0, 1.452206; H 0.0, 1.024986, -1.56237; H 0.887664, -0.512493, -1.56237; H -0.887664, -0.512493, -1.56237',
'positions': [[0.0, 0.0, -1.18693],
[0.0, 0.0, 0.273874],
[0.0, 0.0, 1.452206],
[0.0, 1.024986, -1.56237],
[0.887664, -0.512493, -1.56237],
[-0.887664, -0.512493, -1.56237]],
'symbols': 'CCNHHH',
'thermal correction': 2.8552},
'CH3CO': {'CAS No.': 3170692,
'ZPE': 26.607,
'charges': None,
'database': 'G2-2',
'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.",
'enthalpy': -2.4,
'magmoms': [0.1, 0.6, 0.0, 0.0, 0.0, 0.3],
'name': 'CH_3CO (2A)',
'position_pyscf': 'C -0.978291, -0.647814, 0.0; C 0.0, 0.506283, 0.0; H -0.455551, -1.607837, 0.0; H -1.617626, -0.563271, 0.881061; H -1.617626, -0.563271, -0.881061; O 1.195069, 0.447945, 0.0',
'positions': [[-0.978291, -0.647814, 0.0],
[0.0, 0.506283, 0.0],
[-0.455551, -1.607837, 0.0],
[-1.617626, -0.563271, 0.881061],
[-1.617626, -0.563271, -0.881061],
[1.195069, 0.447945, 0.0]],
'symbols': 'CCHHHO',
'thermal correction': 3.0842},
'CH3COCH3': {'CAS No.': 67641,
'ZPE': 51.5587,
'charges': None,
'database': 'G2-2',
'description': 'Acetone (CH3-CO-CH3), C2v symm.',
'enthalpy': -51.9,
'magmoms': None,
'name': 'CH_3COCH_3 (acetone)',
'position_pyscf': 'O 0.0, 0.0, 1.405591; C 0.0, 0.0, 0.17906; C 0.0, 1.28549, -0.616342; C 0.0, -1.28549, -0.616342; H 0.0, 2.134917, 0.066535; H 0.0, -2.134917, 0.066535; H -0.881086, 1.331548, -1.264013; H 0.881086, 1.331548, -1.264013; H 0.881086, -1.331548, -1.264013; H -0.881086, -1.331548, -1.264013',
'positions': [[0.0, 0.0, 1.405591],
[0.0, 0.0, 0.17906],
[0.0, 1.28549, -0.616342],
[0.0, -1.28549, -0.616342],
[0.0, 2.134917, 0.066535],
[0.0, -2.134917, 0.066535],
[-0.881086, 1.331548, -1.264013],
[0.881086, 1.331548, -1.264013],
[0.881086, -1.331548, -1.264013],
[-0.881086, -1.331548, -1.264013]],
'symbols': 'OCCCHHHHHH',
'thermal correction': 3.9878},
'CH3COCl': {'CAS No.': 75365,
'ZPE': 29.1855,
'charges': None,
'database': 'G2-2',
'description': 'Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.',
'enthalpy': -58.0,
'magmoms': None,
'name': 'CH_3COCl (acetyl chloride)',
'position_pyscf': 'C 0.0, 0.523878, 0.0; C 1.486075, 0.716377, 0.0; Cl -0.452286, -1.217999, 0.0; O -0.845539, 1.37494, 0.0; H 1.701027, 1.784793, 0.0; H 1.917847, 0.240067, 0.882679; H 1.917847, 0.240067, -0.882679',
'positions': [[0.0, 0.523878, 0.0],
[1.486075, 0.716377, 0.0],
[-0.452286, -1.217999, 0.0],
[-0.845539, 1.37494, 0.0],
[1.701027, 1.784793, 0.0],
[1.917847, 0.240067, 0.882679],
[1.917847, 0.240067, -0.882679]],
'symbols': 'CCClOHHH',
'thermal correction': 3.5235},
'CH3COF': {'CAS No.': 557993,
'ZPE': 30.2742,
'charges': None,
'database': 'G2-2',
'description': 'Acetyl fluoride (CH3COF), HCCO cis, Cs symm.',
'enthalpy': -105.7,
'magmoms': None,
'name': 'CH_3COF (acetyl fluoride)',
'position_pyscf': 'C 0.0, 0.186396, 0.0; O 0.126651, 1.377199, 0.0; F -1.24395, -0.382745, 0.0; C 1.049454, -0.876224, 0.0; H 2.035883, -0.417099, 0.0; H 0.924869, -1.508407, 0.881549; H 0.924869, -1.508407, -0.881549',
'positions': [[0.0, 0.186396, 0.0],
[0.126651, 1.377199, 0.0],
[-1.24395, -0.382745, 0.0],
[1.049454, -0.876224, 0.0],
[2.035883, -0.417099, 0.0],
[0.924869, -1.508407, 0.881549],
[0.924869, -1.508407, -0.881549]],
'symbols': 'COFCHHH',
'thermal correction': 3.3126},
'CH3CONH2': {'CAS No.': 60355,
'ZPE': 45.2566,
'charges': None,
'database': 'G2-2',
'description': 'Acetamide (CH3CONH2), C1 symm.',
'enthalpy': -57.0,
'magmoms': None,
'name': 'CH_3CONH_2 (acetamide)',
'position_pyscf': 'O 0.424546, 1.327024, 0.008034; C 0.077158, 0.149789, -0.004249; N 0.985518, -0.878537, -0.04891; C -1.371475, -0.288665, -0.000144; H 0.707952, -1.824249, 0.169942; H -1.997229, 0.584922, -0.175477; H -1.560842, -1.03927, -0.771686; H -1.632113, -0.723007, 0.969814; H 1.953133, -0.631574, 0.111866',
'positions': [[0.424546, 1.327024, 0.008034],
[0.077158, 0.149789, -0.004249],
[0.985518, -0.878537, -0.04891],
[-1.371475, -0.288665, -0.000144],
[0.707952, -1.824249, 0.169942],
[-1.997229, 0.584922, -0.175477],
[-1.560842, -1.03927, -0.771686],
[-1.632113, -0.723007, 0.969814],
[1.953133, -0.631574, 0.111866]],
'symbols': 'OCNCHHHHH',
'thermal correction': 3.9313},
'CH3COOH': {'CAS No.': 64197,
'ZPE': 38.167,
'charges': None,
'database': 'G2-2',
'description': 'Acetic Acid (CH3COOH), Single bonds trans, Cs symm.',
'enthalpy': -103.4,
'magmoms': None,
'name': 'CH_3COOH (acetic acid)',
'position_pyscf': 'C 0.0, 0.15456, 0.0; O 0.166384, 1.360084, 0.0; O -1.236449, -0.415036, 0.0; H -1.867646, 0.333582, 0.0; C 1.073776, -0.892748, 0.0; H 2.048189, -0.408135, 0.0; H 0.968661, -1.528353, 0.881747; H 0.968661, -1.528353, -0.881747',
'positions': [[0.0, 0.15456, 0.0],
[0.166384, 1.360084, 0.0],
[-1.236449, -0.415036, 0.0],
[-1.867646, 0.333582, 0.0],
[1.073776, -0.892748, 0.0],
[2.048189, -0.408135, 0.0],
[0.968661, -1.528353, 0.881747],
[0.968661, -1.528353, -0.881747]],
'symbols': 'COOHCHHH',
'thermal correction': 3.477},
'CH3Cl': {'CAS No.': 74873,
'ZPE': 23.3013,
'charges': None,
'database': 'G2-1',
'description': 'Methyl chloride (CH3Cl), C3v symm.',
'enthalpy': -19.6,
'ionization energy': 11.26,
'magmoms': None,
'name': 'CH_3Cl',
'position_pyscf': 'C 0.0, 0.0, -1.121389; Cl 0.0, 0.0, 0.655951; H 0.0, 1.029318, -1.47428; H 0.891415, -0.514659, -1.47428; H -0.891415, -0.514659, -1.47428',
'positions': [[0.0, 0.0, -1.121389],
[0.0, 0.0, 0.655951],
[0.0, 1.029318, -1.47428],
[0.891415, -0.514659, -1.47428],
[-0.891415, -0.514659, -1.47428]],
'symbols': 'CClHHH',
'thermal correction': 2.4956,
'vertical ionization energy': 11.29},
'CH3NO2': {'CAS No.': 75525,
'ZPE': 30.7568,
'charges': None,
'database': 'G2-2',
'description': 'Nitromethane (CH3-NO2), Cs symm.',
'enthalpy': -17.8,
'magmoms': None,
'name': 'CH_3NO_2 (nitromethane)',
'position_pyscf': 'C -0.114282, -1.314565, 0.0; N 0.0, 0.16648, 0.0; H 0.899565, -1.715256, 0.0; H -0.640921, -1.607212, 0.904956; H -0.640921, -1.607212, -0.904956; O 0.066748, 0.728232, -1.103775; O 0.066748, 0.728232, 1.103775',
'positions': [[-0.114282, -1.314565, 0.0],
[0.0, 0.16648, 0.0],
[0.899565, -1.715256, 0.0],
[-0.640921, -1.607212, 0.904956],
[-0.640921, -1.607212, -0.904956],
[0.066748, 0.728232, -1.103775],
[0.066748, 0.728232, 1.103775]],
'symbols': 'CNHHHOO',
'thermal correction': 2.7887},
'CH3O': {'CAS No.': 2143682,
'ZPE': 22.4215,
'charges': None,
'database': 'G2-2',
'description': "CH3O radical, Cs symm, 2-A'.",
'enthalpy': 4.1,
'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
'name': 'CH_3O CS (2A)(Methoxy radical)',
'position_pyscf': 'C -0.008618, -0.586475, 0.0; O -0.008618, 0.799541, 0.0; H 1.055363, -0.868756, 0.0; H -0.467358, -1.004363, 0.903279; H -0.467358, -1.004363, -0.903279',
'positions': [[-0.008618, -0.586475, 0.0],
[-0.008618, 0.799541, 0.0],
[1.055363, -0.868756, 0.0],
[-0.467358, -1.004363, 0.903279],
[-0.467358, -1.004363, -0.903279]],
'symbols': 'COHHH',
'thermal correction': 2.4969},
'CH3OCH3': {'CAS No.': 115106,
'ZPE': 49.1911,
'charges': None,
'database': 'G2-2',
'description': 'DimethylEther (CH3-O-CH3), C2v symm.',
'enthalpy': -44.0,
'magmoms': None,
'name': 'CH_3OCH_3 (dimethylether)',
'position_pyscf': 'C 0.0, 1.165725, -0.19995; O 0.0, 0.0, 0.60011; C 0.0, -1.165725, -0.19995; H 0.0, 2.017769, 0.480203; H 0.891784, 1.21432, -0.840474; H -0.891784, 1.21432, -0.840474; H 0.0, -2.017769, 0.480203; H -0.891784, -1.21432, -0.840474; H 0.891784, -1.21432, -0.840474',
'positions': [[0.0, 1.165725, -0.19995],
[0.0, 0.0, 0.60011],
[0.0, -1.165725, -0.19995],
[0.0, 2.017769, 0.480203],
[0.891784, 1.21432, -0.840474],
[-0.891784, 1.21432, -0.840474],
[0.0, -2.017769, 0.480203],
[-0.891784, -1.21432, -0.840474],
[0.891784, -1.21432, -0.840474]],
'symbols': 'COCHHHHHH',
'thermal correction': 3.3139},
'CH3OH': {'CAS No.': 67561,
'ZPE': 31.6635,
'charges': None,
'database': 'G2-1',
'description': 'Methanol (CH3-OH), Cs symm.',
'enthalpy': -48.0,
'ionization energy': 10.84,
'magmoms': None,
'name': 'H_3COH',
'position_pyscf': 'C -0.047131, 0.664389, 0.0; O -0.047131, -0.758551, 0.0; H -1.092995, 0.969785, 0.0; H 0.878534, -1.048458, 0.0; H 0.437145, 1.080376, 0.891772; H 0.437145, 1.080376, -0.891772',
'positions': [[-0.047131, 0.664389, 0.0],
[-0.047131, -0.758551, 0.0],
[-1.092995, 0.969785, 0.0],
[0.878534, -1.048458, 0.0],
[0.437145, 1.080376, 0.891772],
[0.437145, 1.080376, -0.891772]],
'symbols': 'COHHHH',
'thermal correction': 2.6832,
'vertical ionization energy': 10.96},
'CH3ONO': {'CAS No.': 624919,
'ZPE': 29.9523,
'charges': None,
'database': 'G2-2',
'description': 'Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.',
'enthalpy': -15.9,
'magmoms': None,
'name': 'CH_3ONO (Methyl nitrite)',
'position_pyscf': 'C -1.316208, 0.309247, 0.0; O 0.0, 0.896852, 0.0; H -1.985538, 1.166013, 0.0; H -1.464336, -0.304637, 0.890672; H -1.464336, -0.304637, -0.890672; N 1.045334, -0.022815, 0.0; O 0.686764, -1.178416, 0.0',
'positions': [[-1.316208, 0.309247, 0.0],
[0.0, 0.896852, 0.0],
[-1.985538, 1.166013, 0.0],
[-1.464336, -0.304637, 0.890672],
[-1.464336, -0.304637, -0.890672],
[1.045334, -0.022815, 0.0],
[0.686764, -1.178416, 0.0]],
'symbols': 'COHHHNO',
'thermal correction': 3.3641},
'CH3S': {'CAS No.': 7175759,
'ZPE': 21.9415,
'charges': None,
'database': 'G2-2',
'description': "CH3S radical, Cs symm, 2-A'.",
'enthalpy': 29.8,
'magmoms': [0.0, 1.0, 0.0, 0.0, 0.0],
'name': 'CH_3S (2A)(thiomethoxy)',
'position_pyscf': 'C -0.003856, 1.106222, 0.0; S -0.003856, -0.692579, 0.0; H 1.043269, 1.427057, 0.0; H -0.479217, 1.508437, 0.895197; H -0.479217, 1.508437, -0.895197',
'positions': [[-0.003856, 1.106222, 0.0],
[-0.003856, -0.692579, 0.0],
[1.043269, 1.427057, 0.0],
[-0.479217, 1.508437, 0.895197],
[-0.479217, 1.508437, -0.895197]],
'symbols': 'CSHHH',
'thermal correction': 2.6054},
'CH3SCH3': {'CAS No.': 75183,
'ZPE': 46.676,
'charges': None,
'database': 'G2-2',
'description': 'Dimethyl ThioEther (CH3-S-CH3), C2v symm.',
'enthalpy': -8.9,
'magmoms': None,
'name': 'CH_3SCH_3 (dimethyl sulfide)',
'position_pyscf': 'C 0.0, 1.366668, -0.513713; S 0.0, 0.0, 0.664273; C 0.0, -1.366668, -0.513713; H 0.0, 2.296687, 0.057284; H 0.891644, 1.34568, -1.144596; H -0.891644, 1.34568, -1.144596; H 0.0, -2.296687, 0.057284; H -0.891644, -1.34568, -1.144596; H 0.891644, -1.34568, -1.144596',
'positions': [[0.0, 1.366668, -0.513713],
[0.0, 0.0, 0.664273],
[0.0, -1.366668, -0.513713],
[0.0, 2.296687, 0.057284],
[0.891644, 1.34568, -1.144596],
[-0.891644, 1.34568, -1.144596],
[0.0, -2.296687, 0.057284],
[-0.891644, -1.34568, -1.144596],
[0.891644, -1.34568, -1.144596]],
'symbols': 'CSCHHHHHH',
'thermal correction': 3.6929},
'CH3SH': {'CAS No.': 74931,
'ZPE': 28.3973,
'charges': None,
'database': 'G2-1',
'description': 'Methanethiol (H3C-SH), Staggered, Cs symm.',
'enthalpy': -5.5,
'ionization energy': 9.44,
'magmoms': None,
'name': 'H_3CSH',
'position_pyscf': 'C -0.047953, 1.149519, 0.0; S -0.047953, -0.664856, 0.0; H 1.283076, -0.823249, 0.0; H -1.092601, 1.461428, 0.0; H 0.432249, 1.551207, 0.892259; H 0.432249, 1.551207, -0.892259',
'positions': [[-0.047953, 1.149519, 0.0],
[-0.047953, -0.664856, 0.0],
[1.283076, -0.823249, 0.0],
[-1.092601, 1.461428, 0.0],
[0.432249, 1.551207, 0.892259],
[0.432249, 1.551207, -0.892259]],
'symbols': 'CSHHHH',
'thermal correction': 2.869,
'vertical ionization energy': 9.44},
'CH3SiH3': {'CAS No.': 992949,
'ZPE': 37.6606,
'charges': None,
'database': 'G2-2',
'description': 'Methylsilane (CH3-SiH3), C3v symm.',
'enthalpy': -7.0,
'magmoms': None,
'name': 'CH_3SiH_3 (methyl silane)',
'position_pyscf': 'C 0.0, 0.0, -1.244466; Si 0.0, 0.0, 0.635703; H 0.0, -1.019762, -1.636363; H -0.88314, 0.509881, -1.636363; H 0.88314, 0.509881, -1.636363; H 0.0, 1.391234, 1.158682; H -1.204844, -0.695617, 1.158682; H 1.204844, -0.695617, 1.158682',
'positions': [[0.0, 0.0, -1.244466],
[0.0, 0.0, 0.635703],
[0.0, -1.019762, -1.636363],
[-0.88314, 0.509881, -1.636363],
[0.88314, 0.509881, -1.636363],
[0.0, 1.391234, 1.158682],
[-1.204844, -0.695617, 1.158682],
[1.204844, -0.695617, 1.158682]],
'symbols': 'CSiHHHHHH',
'thermal correction': 3.2486},
'CH4': {'CAS No.': 74828,
'ZPE': 27.6744,
'charges': None,
'database': 'G2-1',
'description': 'Methane (CH4), Td symm.',
'enthalpy': -17.9,
'ionization energy': 12.64,
'magmoms': None,
'name': 'CH_4',
'position_pyscf': 'C 0.0, 0.0, 0.0; H 0.629118, 0.629118, 0.629118; H -0.629118, -0.629118, 0.629118; H 0.629118, -0.629118, -0.629118; H -0.629118, 0.629118, -0.629118',
'positions': [[0.0, 0.0, 0.0],
[0.629118, 0.629118, 0.629118],
[-0.629118, -0.629118, 0.629118],
[0.629118, -0.629118, -0.629118],
[-0.629118, 0.629118, -0.629118]],
'symbols': 'CHHHH',
'thermal correction': 2.3939,
'vertical ionization energy': 13.6},
'CN': {'CAS No.': 2074875,
'ZPE': 3.0183,
'charges': None,
'database': 'G2-1',
'description': 'Cyano radical (CN), C*v symm, 2-Sigma+.',
'enthalpy': 104.9,
'ionization energy': 13.6,
'magmoms': [1.0, 0.0],
'name': 'CN (Cyano radical)',
'position_pyscf': 'C 0.0, 0.0, -0.611046; N 0.0, 0.0, 0.523753',
'positions': [[0.0, 0.0, -0.611046], [0.0, 0.0, 0.523753]],
'symbols': 'CN',
'thermal correction': 2.0739},
'CO': {'CAS No.': 630080,
'ZPE': 3.1062,
'charges': None,
'database': 'G2-1',
'description': 'Carbon monoxide (CO), C*v symm.',
'enthalpy': -26.4,
'ionization energy': 14.01,
'magmoms': None,
'name': 'CO',
'position_pyscf': 'O 0.0, 0.0, 0.493003; C 0.0, 0.0, -0.657337',
'positions': [[0.0, 0.0, 0.493003], [0.0, 0.0, -0.657337]],
'symbols': 'OC',
'thermal correction': 2.0739,
'vertical ionization energy': 14.01},
'CO2': {'CAS No.': 124389,
'ZPE': 7.313,
'charges': None,
'database': 'G2-1',
'description': 'Carbon dioxide (CO2), D*h symm.',
'enthalpy': -94.1,
'ionization energy': 13.78,
'magmoms': None,
'name': 'CO_2',
'position_pyscf': 'C 0.0, 0.0, 0.0; O 0.0, 0.0, 1.178658; O 0.0, 0.0, -1.178658',
'positions': [[0.0, 0.0, 0.0],
[0.0, 0.0, 1.178658],
[0.0, 0.0, -1.178658]],
'symbols': 'COO',
'thermal correction': 2.2321,
'vertical ionization energy': 13.78},
'COF2': {'CAS No.': 353504,
'ZPE': 8.8215,
'charges': None,
'database': 'G2-2',
'description': 'COF2, C2v symm.',
'enthalpy': -149.1,
'magmoms': None,
'name': 'COF_2 (Carbonic difluoride)',
'position_pyscf': 'O 0.0, 0.0, 1.330715; C 0.0, 0.0, 0.144358; F 0.0, 1.06949, -0.639548; F 0.0, -1.06949, -0.639548',
'positions': [[0.0, 0.0, 1.330715],
[0.0, 0.0, 0.144358],
[0.0, 1.06949, -0.639548],
[0.0, -1.06949, -0.639548]],
'symbols': 'OCFF',
'thermal correction': 2.6619},
'CS': {'CAS No.': 2944050,
'ZPE': 1.8242,
'charges': None,
'database': 'G2-1',
'description': 'Carbon monosulfide (CS), C*v symm.',
'enthalpy': 66.9,
'ionization energy': 11.33,
'magmoms': None,
'name': 'SC',
'position_pyscf': 'C 0.0, 0.0, -1.123382; S 0.0, 0.0, 0.421268',
'positions': [[0.0, 0.0, -1.123382], [0.0, 0.0, 0.421268]],
'symbols': 'CS',
'thermal correction': 2.0814},
'CS2': {'CAS No.': 75150,
'ZPE': 4.338,
'charges': None,
'database': 'G2-2',
'description': 'CS2, Linear, D*h symm.',
'enthalpy': 28.0,
'magmoms': None,
'name': 'CS_2',
'position_pyscf': 'S 0.0, 0.0, 1.561117; C 0.0, 0.0, 0.0; S 0.0, 0.0, -1.561117',
'positions': [[0.0, 0.0, 1.561117],
[0.0, 0.0, 0.0],
[0.0, 0.0, -1.561117]],
'symbols': 'SCS',
'thermal correction': 2.5326},
'Cl': {'CAS No.': 22537151,
'charges': None,
'database': 'G2-1',
'description': 'Cl atom',
'enthalpy': 28.59,
'ionization energy': 12.97,
'magmoms': [1.0],
'name': 'Chlorine',
'position_pyscf': 'Cl 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Cl',
'thermal correction': 1.1},
'Cl2': {'CAS No.': 7782505,
'ZPE': 0.7737,
'charges': None,
'database': 'G2-1',
'description': 'Cl2 molecule, D*h symm.',
'enthalpy': 0.0,
'ionization energy': 11.48,
'magmoms': None,
'name': 'Cl_2',
'position_pyscf': 'Cl 0.0, 0.0, 1.007541; Cl 0.0, 0.0, -1.007541',
'positions': [[0.0, 0.0, 1.007541], [0.0, 0.0, -1.007541]],
'symbols': 'ClCl',
'thermal correction': 2.1963,
'vertical ionization energy': 11.49},
'ClF': {'CAS No.': 7790898,
'ZPE': 1.1113,
'charges': None,
'database': 'G2-1',
'description': 'ClF molecule, C*v symm, 1-SG.',
'enthalpy': -13.2,
'ionization energy': 12.66,
'magmoms': None,
'name': 'FCl',
'position_pyscf': 'F 0.0, 0.0, -1.084794; Cl 0.0, 0.0, 0.574302',
'positions': [[0.0, 0.0, -1.084794], [0.0, 0.0, 0.574302]],
'symbols': 'FCl',
'thermal correction': 2.1273,
'vertical ionization energy': 12.77},
'ClF3': {'CAS No.': 7790912,
'ZPE': 4.2922,
'charges': None,
'database': 'G2-2',
'description': 'ClF3, C2v symm.',
'enthalpy': -38.0,
'magmoms': None,
'name': 'ClF_3',
'position_pyscf': 'Cl 0.0, 0.0, 0.376796; F 0.0, 0.0, -1.258346; F 0.0, 1.714544, 0.27331; F 0.0, -1.714544, 0.27331',
'positions': [[0.0, 0.0, 0.376796],
[0.0, 0.0, -1.258346],
[0.0, 1.714544, 0.27331],
[0.0, -1.714544, 0.27331]],
'symbols': 'ClFFF',
'thermal correction': 3.3289},
'ClNO': {'CAS No.': 2696926,
'ZPE': 4.0619,
'charges': None,
'database': 'G2-2',
'description': 'ClNO, Cs symm.',
'enthalpy': 12.4,
'magmoms': None,
'name': 'ClNO',
'position_pyscf': 'Cl -0.537724, -0.961291, 0.0; N 0.0, 0.997037, 0.0; O 1.142664, 1.170335, 0.0',
'positions': [[-0.537724, -0.961291, 0.0],
[0.0, 0.997037, 0.0],
[1.142664, 1.170335, 0.0]],
'symbols': 'ClNO',
'thermal correction': 2.7039},
'ClO': {'CAS No.': 14989301,
'ZPE': 1.1923,
'charges': None,
'database': 'G2-1',
'description': 'ClO radical, C*v symm, 2-PI.',
'enthalpy': 24.2,
'ionization energy': 10.89,
'magmoms': [1.0, 0.0],
'name': 'ClO',
'position_pyscf': 'Cl 0.0, 0.0, 0.514172; O 0.0, 0.0, -1.092615',
'positions': [[0.0, 0.0, 0.514172], [0.0, 0.0, -1.092615]],
'symbols': 'ClO',
'thermal correction': 2.1172,
'vertical ionization energy': 11.01},
'F': {'CAS No.': 14762948,
'charges': None,
'database': 'G2-1',
'description': 'F atom',
'enthalpy': 18.47,
'ionization energy': 17.42,
'magmoms': [1.0],
'name': 'Fluorine',
'position_pyscf': 'F 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'F',
'thermal correction': 1.05},
'F2': {'CAS No.': 7782414,
'ZPE': 1.5179,
'charges': None,
'database': 'G2-1',
'description': 'F2 molecule, D*h symm.',
'enthalpy': 0.0,
'ionization energy': 15.7,
'magmoms': None,
'name': 'F_2',
'position_pyscf': 'F 0.0, 0.0, 0.710304; F 0.0, 0.0, -0.710304',
'positions': [[0.0, 0.0, 0.710304], [0.0, 0.0, -0.710304]],
'symbols': 'FF',
'thermal correction': 2.0915,
'vertical ionization energy': 15.7},
'F2O': {'CAS No.': 7783417,
'ZPE': 3.4362,
'charges': None,
'database': 'G2-2',
'description': 'F2O, C2v symm.',
'enthalpy': 5.9,
'magmoms': None,
'name': 'F_2O',
'position_pyscf': 'F 0.0, 1.110576, -0.273729; O 0.0, 0.0, 0.61589; F 0.0, -1.110576, -0.273729',
'positions': [[0.0, 1.110576, -0.273729],
[0.0, 0.0, 0.61589],
[0.0, -1.110576, -0.273729]],
'symbols': 'FOF',
'thermal correction': 2.5747},
#'H': {'CAS No.': 12385136,
# 'charges': None,
# 'database': 'G2-1',
# 'description': 'H atom',
# 'enthalpy': 51.63,
# 'ionization energy': 13.6,
# 'magmoms': [1.0],
# 'name': 'Hydrogen',
# 'position_pyscf': 'H 0.0, 0.0, 0.0',
# 'positions': [[0.0, 0.0, 0.0]],
# 'symbols': 'H',
# 'thermal correction': 1.01},
'H2': {'CAS No.': 1333740,
'ZPE': 6.2908,
'charges': None,
'database': 'G2-2',
'description': 'H2. D*h symm.',
'enthalpy': 0.0,
'ionization energy': 15.43,
'magmoms': None,
'name': 'H_2',
'position_pyscf': 'H 0.0, 0.0, 0.368583; H 0.0, 0.0, -0.368583',
'positions': [[0.0, 0.0, 0.368583], [0.0, 0.0, -0.368583]],
'symbols': 'HH',
'thermal correction': 2.0739},
'H2CCHCN': {'CAS No.': 107131,
'ZPE': 31.4081,
'charges': None,
'database': 'G2-2',
'description': 'CyanoEthylene (H2C=CHCN), Cs symm.',
'enthalpy': 43.2,
'magmoms': None,
'name': 'CH_2:CHCN (acrylonitrile)',
'position_pyscf': 'C -0.161594, -1.638625, 0.0; C 0.584957, -0.524961, 0.0; C 0.0, 0.782253, 0.0; H -1.245203, -1.598169, 0.0; H 0.305973, -2.616405, 0.0; H 1.669863, -0.572107, 0.0; N -0.467259, 1.867811, 0.0',
'positions': [[-0.161594, -1.638625, 0.0],
[0.584957, -0.524961, 0.0],
[0.0, 0.782253, 0.0],
[-1.245203, -1.598169, 0.0],
[0.305973, -2.616405, 0.0],
[1.669863, -0.572107, 0.0],
[-0.467259, 1.867811, 0.0]],
'symbols': 'CCCHHHN',
'thermal correction': 3.2034},
'H2CCHCl': {'CAS No.': 75014,
'ZPE': 26.3554,
'charges': None,
'database': 'G2-2',
'description': 'Vinyl chloride, H2C=CHCl, Cs symm.',
'enthalpy': 8.9,
'magmoms': None,
'name': 'CH_2:CHCl (Chloroethene)',
'position_pyscf': 'C 0.0, 0.756016, 0.0; C 1.303223, 1.028507, 0.0; Cl -0.631555, -0.85498, 0.0; H -0.771098, 1.516963, 0.0; H 2.056095, 0.249427, 0.0; H 1.632096, 2.061125, 0.0',
'positions': [[0.0, 0.756016, 0.0],
[1.303223, 1.028507, 0.0],
[-0.631555, -0.85498, 0.0],
[-0.771098, 1.516963, 0.0],
[2.056095, 0.249427, 0.0],
[1.632096, 2.061125, 0.0]],
'symbols': 'CCClHHH',
'thermal correction': 2.8269},
'H2CCHF': {'CAS No.': 75025,
'ZPE': 27.2785,
'charges': None,
'database': 'G2-2',
'description': 'Vinyl fluoride (H2C=CHF), Cs symm.',
'enthalpy': -33.2,
'magmoms': None,
'name': 'CH_2:CHF (Ethene, fluoro-)',
'position_pyscf': 'C 0.0, 0.437714, 0.0; C 1.191923, -0.145087, 0.0; F -1.148929, -0.278332, 0.0; H -0.186445, 1.505778, 0.0; H 1.291348, -1.222833, 0.0; H 2.083924, 0.466279, 0.0',
'positions': [[0.0, 0.437714, 0.0],
[1.191923, -0.145087, 0.0],
[-1.148929, -0.278332, 0.0],
[-0.186445, 1.505778, 0.0],
[1.291348, -1.222833, 0.0],
[2.083924, 0.466279, 0.0]],
'symbols': 'CCFHHH',
'thermal correction': 2.7039},
'H2CCO': {'CAS No.': 463514,
'ZPE': 19.5984,
'charges': None,
'database': 'G2-2',
'description': 'Ketene (H2C=C=O), C2v symm.',
'enthalpy': -11.4,
'magmoms': None,
'name': 'CH_2CO (ketene)',
'position_pyscf': 'C 0.0, 0.0, -1.21934; C 0.0, 0.0, 0.09892; H 0.0, 0.938847, -1.753224; H 0.0, -0.938847, -1.753224; O 0.0, 0.0, 1.27862',
'positions': [[0.0, 0.0, -1.21934],
[0.0, 0.0, 0.09892],
[0.0, 0.938847, -1.753224],
[0.0, -0.938847, -1.753224],
[0.0, 0.0, 1.27862]],
'symbols': 'CCHHO',
'thermal correction': 2.8075},
'H2CCl2': {'CAS No.': 75092,
'ZPE': 18.093,
'charges': None,
'database': 'G2-2',
'description': 'Dichloromethane (H2CCl2), C2v symm.',
'enthalpy': -22.8,
'magmoms': None,
'name': 'CH_2Cl_2 (Methylene chloride)',
'position_pyscf': 'C 0.0, 0.0, 0.759945; Cl 0.0, 1.4742, -0.215115; Cl 0.0, -1.4742, -0.215115; H -0.894585, 0.0, 1.377127; H 0.894585, 0.0, 1.377127',
'positions': [[0.0, 0.0, 0.759945],
[0.0, 1.4742, -0.215115],
[0.0, -1.4742, -0.215115],
[-0.894585, 0.0, 1.377127],
[0.894585, 0.0, 1.377127]],
'symbols': 'CClClHH',
'thermal correction': 2.8527},
'H2CF2': {'CAS No.': 75105,
'ZPE': 20.2767,
'charges': None,
'database': 'G2-2',
'description': 'Difluoromethane (H2CF2), C2v symm.',
'enthalpy': -107.7,
'magmoms': None,
'name': 'CH_2F_2 (Methane, difluoro-)',
'position_pyscf': 'C 0.0, 0.0, 0.502903; F 0.0, 1.109716, -0.290601; F 0.0, -1.109716, -0.290601; H -0.908369, 0.0, 1.106699; H 0.908369, 0.0, 1.106699',
'positions': [[0.0, 0.0, 0.502903],
[0.0, 1.109716, -0.290601],
[0.0, -1.109716, -0.290601],
[-0.908369, 0.0, 1.106699],
[0.908369, 0.0, 1.106699]],
'symbols': 'CFFHH',
'thermal correction': 2.5552},
'H2CO': {'CAS No.': 50000,
'ZPE': 16.4502,
'charges': None,
'database': 'G2-1',
'description': 'Formaldehyde (H2C=O), C2v symm.',
'enthalpy': -26.0,
'ionization energy': 10.88,
'magmoms': None,
'name': 'H_2CO',
'position_pyscf': 'O 0.0, 0.0, 0.683501; C 0.0, 0.0, -0.536614; H 0.0, 0.93439, -1.124164; H 0.0, -0.93439, -1.124164',
'positions': [[0.0, 0.0, 0.683501],
[0.0, 0.0, -0.536614],
[0.0, 0.93439, -1.124164],
[0.0, -0.93439, -1.124164]],
'symbols': 'OCHH',
'thermal correction': 2.3927,
'vertical ionization energy': 10.88},
'H2COH': {'CAS No.': 2597435,
'ZPE': 23.1294,
'charges': None,
'database': 'G2-2',
'description': 'H2COH radical, C1 symm.',
'enthalpy': -4.1,
'magmoms': [0.7, 0.3, 0.0, 0.0, 0.0],
'name': 'H_2COH (2A)(Hydroxymethyl radical)',
'position_pyscf': 'C 0.687448, 0.029626, -0.082014; O -0.672094, -0.125648, 0.030405; H -1.09185, 0.740282, -0.095167; H 1.122783, 0.975263, 0.225993; H 1.221131, -0.888116, 0.118015',
'positions': [[0.687448, 0.029626, -0.082014],
[-0.672094, -0.125648, 0.030405],
[-1.09185, 0.740282, -0.095167],
[1.122783, 0.975263, 0.225993],
[1.221131, -0.888116, 0.118015]],
'symbols': 'COHHH',
'thermal correction': 2.6726},
'H2O': {'CAS No.': 7732185,
'ZPE': 13.2179,
'charges': None,
'database': 'G2-1',
'description': 'Water (H2O), C2v symm.',
'enthalpy': -57.8,
'ionization energy': 12.62,
'magmoms': None,
'name': 'H_2O',
'position_pyscf': 'O 0.0, 0.0, 0.119262; H 0.0, 0.763239, -0.477047; H 0.0, -0.763239, -0.477047',
'positions': [[0.0, 0.0, 0.119262],
[0.0, 0.763239, -0.477047],
[0.0, -0.763239, -0.477047]],
'symbols': 'OHH',
'thermal correction': 2.372},
'H2O2': {'CAS No.': 7722841,
'ZPE': 16.4081,
'charges': None,
'database': 'G2-1',
'description': 'Hydrogen peroxide (HO-OH), C2 symm.',
'enthalpy': -32.5,
'ionization energy': 10.58,
'magmoms': None,
'name': 'HOOH',
'position_pyscf': 'O 0.0, 0.734058, -0.05275; O 0.0, -0.734058, -0.05275; H 0.839547, 0.880752, 0.422001; H -0.839547, -0.880752, 0.422001',
'positions': [[0.0, 0.734058, -0.05275],
[0.0, -0.734058, -0.05275],
[0.839547, 0.880752, 0.422001],
[-0.839547, -0.880752, 0.422001]],
'symbols': 'OOHH',
'thermal correction': 2.623,
'vertical ionization energy': 11.7},
'H3CNH2': {'CAS No.': 74895,
'ZPE': 39.5595,
'charges': None,
'database': 'G2-2',
'description': 'Methylamine (H3C-NH2), Cs symm.',
'enthalpy': -5.5,
'magmoms': None,
'name': 'CH_3NH_2 (methylamine)',
'position_pyscf': 'C 0.051736, 0.704422, 0.0; N 0.051736, -0.759616, 0.0; H -0.941735, 1.176192, 0.0; H -0.458181, -1.099433, 0.81237; H -0.458181, -1.099433, -0.81237; H 0.592763, 1.056727, 0.88067; H 0.592763, 1.056727, -0.88067',
'positions': [[0.051736, 0.704422, 0.0],
[0.051736, -0.759616, 0.0],
[-0.941735, 1.176192, 0.0],
[-0.458181, -1.099433, 0.81237],
[-0.458181, -1.099433, -0.81237],
[0.592763, 1.056727, 0.88067],
[0.592763, 1.056727, -0.88067]],
'symbols': 'CNHHHHH',
'thermal correction': 2.7428},
'HCCl3': {'CAS No.': 67663,
'ZPE': 12.1975,
'charges': None,
'database': 'G2-2',
'description': 'Chloroform (HCCl3), C3v symm.',
'enthalpy': -24.7,
'magmoms': None,
'name': 'CHCl_3',
'position_pyscf': 'C 0.0, 0.0, 0.451679; H 0.0, 0.0, 1.537586; Cl 0.0, 1.681723, -0.083287; Cl 1.456415, -0.840862, -0.083287; Cl -1.456415, -0.840862, -0.083287',
'positions': [[0.0, 0.0, 0.451679],
[0.0, 0.0, 1.537586],
[0.0, 1.681723, -0.083287],
[1.456415, -0.840862, -0.083287],
[-1.456415, -0.840862, -0.083287]],
'symbols': 'CHClClCl',
'thermal correction': 3.4262},
'HCF3': {'CAS No.': 75467,
'ZPE': 15.7072,
'charges': None,
'database': 'G2-2',
'description': 'Trifluoromethane (HCF3), C3v symm.',
'enthalpy': -166.6,
'magmoms': None,
'name': 'CHF_3 (Methane, trifluoro-)',
'position_pyscf': 'C 0.0, 0.0, 0.341023; H 0.0, 0.0, 1.429485; F 0.0, 1.2582, -0.128727; F 1.089633, -0.6291, -0.128727; F -1.089633, -0.6291, -0.128727',
'positions': [[0.0, 0.0, 0.341023],
[0.0, 0.0, 1.429485],
[0.0, 1.2582, -0.128727],
[1.089633, -0.6291, -0.128727],
[-1.089633, -0.6291, -0.128727]],
'symbols': 'CHFFF',
'thermal correction': 2.7717},
'HCN': {'CAS No.': 74908,
'ZPE': 10.2654,
'charges': None,
'database': 'G2-1',
'description': 'Hydrogen cyanide (HCN), C*v symm.',
'enthalpy': 31.5,
'ionization energy': 13.6,
'magmoms': None,
'name': 'HCN',
'position_pyscf': 'C 0.0, 0.0, -0.511747; N 0.0, 0.0, 0.664461; H 0.0, 0.0, -1.580746',
'positions': [[0.0, 0.0, -0.511747],
[0.0, 0.0, 0.664461],
[0.0, 0.0, -1.580746]],
'symbols': 'CNH',
'thermal correction': 2.1768,
'vertical ionization energy': 13.61},
'HCO': {'CAS No.': 2597446,
'ZPE': 8.029,
'charges': None,
'database': 'G2-1',
'description': 'HCO radical, Bent Cs symm.',
'enthalpy': 10.0,
'ionization energy': 8.12,
'magmoms': [1.0, 0.0, 0.0],
'name': 'HCO',
'position_pyscf': 'C 0.06256, 0.593926, 0.0; O 0.06256, -0.596914, 0.0; H -0.875835, 1.211755, 0.0',
'positions': [[0.06256, 0.593926, 0.0],
[0.06256, -0.596914, 0.0],
[-0.875835, 1.211755, 0.0]],
'symbols': 'COH',
'thermal correction': 2.3864,
'vertical ionization energy': 9.31},
'HCOOCH3': {'CAS No.': 107313,
'ZPE': 38.3026,
'charges': None,
'database': 'G2-2',
'description': 'Methyl formate (HCOOCH3), Cs symm.',
'enthalpy': -85.0,
'magmoms': None,
'name': 'HCOOCH_3 (methyl formate)',
'position_pyscf': 'C -0.931209, -0.083866, 0.0; O -0.711019, -1.278209, 0.0; O 0.0, 0.886841, 0.0; H -1.92836, 0.374598, 0.0; C 1.356899, 0.397287, 0.0; H 1.980134, 1.288164, 0.0; H 1.541121, -0.206172, 0.889397; H 1.541121, -0.206172, -0.889397',
'positions': [[-0.931209, -0.083866, 0.0],
[-0.711019, -1.278209, 0.0],
[0.0, 0.886841, 0.0],
[-1.92836, 0.374598, 0.0],
[1.356899, 0.397287, 0.0],
[1.980134, 1.288164, 0.0],
[1.541121, -0.206172, 0.889397],
[1.541121, -0.206172, -0.889397]],
'symbols': 'COOHCHHH',
'thermal correction': 3.4726},
'HCOOH': {'CAS No.': 64186,
'ZPE': 20.9525,
'charges': None,
'database': 'G2-2',
'description': 'Formic Acid (HCOOH), HOCO cis, Cs symm.',
'enthalpy': -90.5,
'magmoms': None,
'name': 'HCOOH (formic acid)',
'position_pyscf': 'O -1.040945, -0.436432, 0.0; C 0.0, 0.423949, 0.0; O 1.169372, 0.103741, 0.0; H -0.64957, -1.335134, 0.0; H -0.377847, 1.452967, 0.0',
'positions': [[-1.040945, -0.436432, 0.0],
[0.0, 0.423949, 0.0],
[1.169372, 0.103741, 0.0],
[-0.64957, -1.335134, 0.0],
[-0.377847, 1.452967, 0.0]],
'symbols': 'OCOHH',
'thermal correction': 2.5853},
'HCl': {'CAS No.': 7647010,
'ZPE': 4.1673,
'charges': None,
'database': 'G2-1',
'description': 'Hydrogen chloride (HCl), C*v symm.',
'enthalpy': -22.1,
'ionization energy': 12.74,
'magmoms': None,
'name': 'HCl',
'position_pyscf': 'Cl 0.0, 0.0, 0.07111; H 0.0, 0.0, -1.208868',
'positions': [[0.0, 0.0, 0.07111], [0.0, 0.0, -1.208868]],
'symbols': 'ClH',
'thermal correction': 2.0739},
'HF': {'CAS No.': 7664393,
'ZPE': 5.7994,
'charges': None,
'database': 'G2-1',
'description': 'Hydrogen fluoride (HF), C*v symm.',
'enthalpy': -65.1,
'ionization energy': 16.03,
'magmoms': None,
'name': 'HF',
'position_pyscf': 'F 0.0, 0.0, 0.093389; H 0.0, 0.0, -0.840502',
'positions': [[0.0, 0.0, 0.093389], [0.0, 0.0, -0.840502]],
'symbols': 'FH',
'thermal correction': 2.0733,
'vertical ionization energy': 16.12},
'HOCl': {'CAS No.': 7790923,
'ZPE': 8.1539,
'charges': None,
'database': 'G2-1',
'description': 'HOCl molecule, Cs symm.',
'enthalpy': -17.8,
'ionization energy': 11.12,
'magmoms': None,
'name': 'HOCl (hypochlorous acid)',
'position_pyscf': 'O 0.036702, 1.113517, 0.0; H -0.917548, 1.328879, 0.0; Cl 0.036702, -0.602177, 0.0',
'positions': [[0.036702, 1.113517, 0.0],
[-0.917548, 1.328879, 0.0],
[0.036702, -0.602177, 0.0]],
'symbols': 'OHCl',
'thermal correction': 2.4416},
'Li': {'CAS No.': 7439932,
'charges': None,
'database': 'G2-1',
'description': 'Li atom',
'enthalpy': 37.69,
'ionization energy': 5.39,
'magmoms': [1.0],
'name': 'Lithium',
'position_pyscf': 'Li 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Li',
'thermal correction': 1.1},
'Li2': {'CAS No.': 14452596,
'ZPE': 0.4838,
'charges': None,
'database': 'G2-1',
'description': 'Dilithium (Li2), D*h symm.',
'enthalpy': 51.6,
'ionization energy': 5.11,
'magmoms': None,
'name': 'Li_2',
'position_pyscf': 'Li 0.0, 0.0, 1.38653; Li 0.0, 0.0, -1.38653',
'positions': [[0.0, 0.0, 1.38653], [0.0, 0.0, -1.38653]],
'symbols': 'LiLi',
'thermal correction': 2.3086},
'LiF': {'CAS No.': 7789244,
'ZPE': 1.4019,
'charges': None,
'database': 'G2-1',
'description': 'Lithium Fluoride (LiF), C*v symm.',
'enthalpy': -80.1,
'ionization energy': 11.3,
'magmoms': None,
'name': 'LiF',
'position_pyscf': 'Li 0.0, 0.0, -1.174965; F 0.0, 0.0, 0.391655',
'positions': [[0.0, 0.0, -1.174965], [0.0, 0.0, 0.391655]],
'symbols': 'LiF',
'thermal correction': 2.099},
'LiH': {'CAS No.': 7580678,
'ZPE': 2.0149,
'charges': None,
'database': 'G2-1',
'description': 'Lithium hydride (LiH), C*v symm.',
'enthalpy': 33.3,
'ionization energy': 7.9,
'magmoms': None,
'name': 'LiH',
'position_pyscf': 'Li 0.0, 0.0, 0.41; H 0.0, 0.0, -1.23',
'positions': [[0.0, 0.0, 0.41], [0.0, 0.0, -1.23]],
'symbols': 'LiH',
'thermal correction': 2.0783},
'N': {'CAS No.': 17778880,
'charges': None,
'database': 'G2-1',
'description': 'N atom',
'enthalpy': 112.53,
'ionization energy': 14.53,
'magmoms': [3.0],
'name': 'Nitrogen',
'position_pyscf': 'N 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'N',
'thermal correction': 1.04},
'N2': {'CAS No.': 7727379,
'ZPE': 3.4243,
'charges': None,
'database': 'G2-1',
'description': 'N2 molecule, D*h symm.',
'enthalpy': 0.0,
'ionization energy': 15.58,
'magmoms': None,
'name': 'N_2',
'position_pyscf': 'N 0.0, 0.0, 0.56499; N 0.0, 0.0, -0.56499',
'positions': [[0.0, 0.0, 0.56499], [0.0, 0.0, -0.56499]],
'symbols': 'NN',
'thermal correction': 2.0733,
'vertical ionization energy': 15.58},
'N2H4': {'CAS No.': 302012,
'ZPE': 32.9706,
'charges': None,
'database': 'G2-1',
'description': 'Hydrazine (H2N-NH2), C2 symm.',
'enthalpy': 22.8,
'ionization energy': 8.1,
'magmoms': None,
'name': 'H_2NNH_2',
'position_pyscf': 'N 0.0, 0.718959, -0.077687; N 0.0, -0.718959, -0.077687; H 0.211082, 1.092752, 0.847887; H -0.948214, 1.005026, -0.304078; H -0.211082, -1.092752, 0.847887; H 0.948214, -1.005026, -0.304078',
'positions': [[0.0, 0.718959, -0.077687],
[0.0, -0.718959, -0.077687],
[0.211082, 1.092752, 0.847887],
[-0.948214, 1.005026, -0.304078],
[-0.211082, -1.092752, 0.847887],
[0.948214, -1.005026, -0.304078]],
'symbols': 'NNHHHH',
'thermal correction': 2.6531,
'vertical ionization energy': 8.98},
'N2O': {'CAS No.': 10024972,
'ZPE': 6.9748,
'charges': None,
'database': 'G2-2',
'description': 'N2O, Cs symm.',
'enthalpy': 19.6,
'magmoms': None,
'name': 'N_2O',
'position_pyscf': 'N 0.0, 0.0, -1.231969; N 0.0, 0.0, -0.060851; O 0.0, 0.0, 1.131218',
'positions': [[0.0, 0.0, -1.231969],
[0.0, 0.0, -0.060851],
[0.0, 0.0, 1.131218]],
'symbols': 'NNO',
'thermal correction': 2.271},
'NCCN': {'CAS No.': 460195,
'ZPE': 10.2315,
'charges': None,
'database': 'G2-2',
'description': 'Cyanogen (NCCN). D*h symm.',
'enthalpy': 73.3,
'magmoms': None,
'name': 'NCCN (cyanogen)',
'position_pyscf': 'N 0.0, 0.0, 1.875875; C 0.0, 0.0, 0.690573; C 0.0, 0.0, -0.690573; N 0.0, 0.0, -1.875875',
'positions': [[0.0, 0.0, 1.875875],
[0.0, 0.0, 0.690573],
[0.0, 0.0, -0.690573],
[0.0, 0.0, -1.875875]],
'symbols': 'NCCN',
'thermal correction': 2.9336},
'NF3': {'CAS No.': 7783542,
'ZPE': 6.4477,
'charges': None,
'database': 'G2-2',
'description': 'NF3, C3v symm.',
'enthalpy': -31.6,
'magmoms': None,
'name': 'NF_3',
'position_pyscf': 'N 0.0, 0.0, 0.489672; F 0.0, 1.238218, -0.126952; F 1.072328, -0.619109, -0.126952; F -1.072328, -0.619109, -0.126952',
'positions': [[0.0, 0.0, 0.489672],
[0.0, 1.238218, -0.126952],
[1.072328, -0.619109, -0.126952],
[-1.072328, -0.619109, -0.126952]],
'symbols': 'NFFF',
'thermal correction': 2.8301},
'NH': {'CAS No.': 13774920,
'ZPE': 4.5739,
'charges': None,
'database': 'G2-1',
'description': 'NH, triplet, C*v symm.',
'enthalpy': 85.2,
'ionization energy': 13.1,
'magmoms': [2.0, 0.0],
'name': 'NH',
'position_pyscf': 'N 0.0, 0.0, 0.129929; H 0.0, 0.0, -0.909501',
'positions': [[0.0, 0.0, 0.129929], [0.0, 0.0, -0.909501]],
'symbols': 'NH',
'thermal correction': 2.0739,
'vertical ionization energy': 13.49},
'NH2': {'CAS No.': 13770406,
'ZPE': 11.742,
'charges': None,
'database': 'G2-1',
'description': 'NH2 radical, C2v symm, 2-B1.',
'enthalpy': 45.1,
'ionization energy': 10.78,
'magmoms': [1.0, 0.0, 0.0],
'name': 'NH_2',
'position_pyscf': 'N 0.0, 0.0, 0.14169; H 0.0, 0.806442, -0.495913; H 0.0, -0.806442, -0.495913',
'positions': [[0.0, 0.0, 0.14169],
[0.0, 0.806442, -0.495913],
[0.0, -0.806442, -0.495913]],
'symbols': 'NHH',
'thermal correction': 2.3726,
'vertical ionization energy': 12.0},
'NH3': {'CAS No.': 7664417,
'ZPE': 21.2462,
'charges': None,
'database': 'G2-1',
'description': 'Ammonia (NH3), C3v symm.',
'enthalpy': -11.0,
'ionization energy': 10.07,
'magmoms': None,
'name': 'NH_3',
'position_pyscf': 'N 0.0, 0.0, 0.116489; H 0.0, 0.939731, -0.271808; H 0.813831, -0.469865, -0.271808; H -0.813831, -0.469865, -0.271808',
'positions': [[0.0, 0.0, 0.116489],
[0.0, 0.939731, -0.271808],
[0.813831, -0.469865, -0.271808],
[-0.813831, -0.469865, -0.271808]],
'symbols': 'NHHH',
'thermal correction': 2.3896,
'vertical ionization energy': 10.82},
'NO': {'CAS No.': 10102439,
'ZPE': 2.7974,
'charges': None,
'database': 'G2-1',
'description': 'NO radical, C*v symm, 2-Pi.',
'enthalpy': 21.6,
'ionization energy': 9.26,
'magmoms': [0.6, 0.4],
'name': 'NO',
'position_pyscf': 'N 0.0, 0.0, -0.609442; O 0.0, 0.0, 0.533261',
'positions': [[0.0, 0.0, -0.609442], [0.0, 0.0, 0.533261]],
'symbols': 'NO',
'thermal correction': 2.0745,
'vertical ionization energy': 9.26},
'NO2': {'CAS No.': 10102440,
'ZPE': 5.4631,
'charges': None,
'database': 'G2-2',
'description': 'NO2 radical, C2v symm, 2-A1.',
'enthalpy': 7.9,
'magmoms': [1.0, 0.0, 0.0],
'name': 'NO_2',
'position_pyscf': 'N 0.0, 0.0, 0.332273; O 0.0, 1.118122, -0.14537; O 0.0, -1.118122, -0.14537',
'positions': [[0.0, 0.0, 0.332273],
[0.0, 1.118122, -0.14537],
[0.0, -1.118122, -0.14537]],
'symbols': 'NOO',
'thermal correction': 2.4366},
'Na': {'CAS No.': 7440235,
'charges': None,
'database': 'G2-1',
'description': 'Na atom',
'enthalpy': 25.69,
'ionization energy': 5.14,
'magmoms': [1.0],
'name': 'Sodium',
'position_pyscf': 'Na 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Na',
'thermal correction': 1.54},
'Na2': {'CAS No.': 25681792,
'ZPE': 0.2246,
'charges': None,
'database': 'G2-1',
'description': 'Disodium (Na2), D*h symm.',
'enthalpy': 34.0,
'ionization energy': 4.89,
'magmoms': None,
'name': 'Na_2',
'position_pyscf': 'Na 0.0, 0.0, 1.576262; Na 0.0, 0.0, -1.576262',
'positions': [[0.0, 0.0, 1.576262], [0.0, 0.0, -1.576262]],
'symbols': 'NaNa',
'thermal correction': 2.4699},
'NaCl': {'CAS No.': 7647145,
'ZPE': 0.5152,
'charges': None,
'database': 'G2-1',
'description': 'Sodium Chloride (NaCl), C*v symm.',
'enthalpy': -43.6,
'ionization energy': 9.2,
'magmoms': None,
'name': 'NaCl',
'position_pyscf': 'Na 0.0, 0.0, -1.45166; Cl 0.0, 0.0, 0.93931',
'positions': [[0.0, 0.0, -1.45166], [0.0, 0.0, 0.93931]],
'symbols': 'NaCl',
'thermal correction': 2.2935,
'vertical ionization energy': 9.8},
'O': {'CAS No.': 17778802,
'charges': None,
'database': 'G2-1',
'description': 'O atom',
'enthalpy': 58.99,
'ionization energy': 13.62,
'magmoms': [2.0],
'name': 'Oxygen',
'position_pyscf': 'O 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'O',
'thermal correction': 1.04},
'O2': {'CAS No.': 7782447,
'ZPE': 2.3444,
'charges': None,
'database': 'G2-1',
'description': 'O2 molecule, D*h symm, Triplet.',
'enthalpy': 0.0,
'ionization energy': 12.07,
'magmoms': [1.0, 1.0],
'name': 'O_2',
'position_pyscf': 'O 0.0, 0.0, 0.622978; O 0.0, 0.0, -0.622978',
'positions': [[0.0, 0.0, 0.622978], [0.0, 0.0, -0.622978]],
'symbols': 'OO',
'thermal correction': 2.0752,
'vertical ionization energy': 12.3},
'O3': {'CAS No.': 10028156,
'ZPE': 4.6178,
'charges': None,
'database': 'G2-2',
'description': 'O3 (Ozone), C2v symm.',
'enthalpy': 34.1,
'magmoms': None,
'name': 'O_3',
'position_pyscf': 'O 0.0, 1.10381, -0.228542; O 0.0, 0.0, 0.457084; O 0.0, -1.10381, -0.228542',
'positions': [[0.0, 1.10381, -0.228542],
[0.0, 0.0, 0.457084],
[0.0, -1.10381, -0.228542]],
'symbols': 'OOO',
'thermal correction': 2.4479},
'OCHCHO': {'CAS No.': 107222,
'ZPE': 22.8426,
'charges': None,
'database': 'G2-2',
'description': 'Glyoxal (O=CH-CH=O). Trans, C2h symm.',
'enthalpy': -50.7,
'magmoms': None,
'name': 'HCOCOH (Oxalaldehyde)',
'position_pyscf': 'C 0.0, 0.75643, 0.0; C 0.0, -0.75643, 0.0; O 1.04609, 1.389916, 0.0; H -0.99994, 1.228191, 0.0; O -1.04609, -1.389916, 0.0; H 0.99994, -1.228191, 0.0',
'positions': [[0.0, 0.75643, 0.0],
[0.0, -0.75643, 0.0],
[1.04609, 1.389916, 0.0],
[-0.99994, 1.228191, 0.0],
[-1.04609, -1.389916, 0.0],
[0.99994, -1.228191, 0.0]],
'symbols': 'CCOHOH',
'thermal correction': 3.2518},
'OCS': {'CAS No.': 463581,
'ZPE': 5.7706,
'charges': None,
'database': 'G2-2',
'description': 'O=C=S, Linear, C*v symm.',
'enthalpy': -33.1,
'magmoms': None,
'name': 'COS',
'position_pyscf': 'O 0.0, 0.0, -1.699243; C 0.0, 0.0, -0.520492; S 0.0, 0.0, 1.044806',
'positions': [[0.0, 0.0, -1.699243],
[0.0, 0.0, -0.520492],
[0.0, 0.0, 1.044806]],
'symbols': 'OCS',
'thermal correction': 2.3663},
'OH': {'CAS No.': 3352576,
'ZPE': 5.2039,
'charges': None,
'database': 'G2-1',
'description': 'OH radical, C*v symm.',
'enthalpy': 9.4,
'ionization energy': 13.02,
'magmoms': [0.5, 0.5],
'name': 'OH',
'position_pyscf': 'O 0.0, 0.0, 0.108786; H 0.0, 0.0, -0.870284',
'positions': [[0.0, 0.0, 0.108786], [0.0, 0.0, -0.870284]],
'symbols': 'OH',
'thermal correction': 2.0739},
'P': {'CAS No.': 7723140,
'charges': None,
'database': 'G2-1',
'description': 'P atom',
'enthalpy': 75.42,
'ionization energy': 10.49,
'magmoms': [3.0],
'name': 'Phosphorus',
'position_pyscf': 'P 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'P',
'thermal correction': 1.28},
'P2': {'CAS No.': 12185090,
'ZPE': 1.1358,
'charges': None,
'database': 'G2-1',
'description': 'P2 molecule, D*h symm.',
'enthalpy': 34.3,
'ionization energy': 10.53,
'magmoms': None,
'name': 'P_2',
'position_pyscf': 'P 0.0, 0.0, 0.966144; P 0.0, 0.0, -0.966144',
'positions': [[0.0, 0.0, 0.966144], [0.0, 0.0, -0.966144]],
'symbols': 'PP',
'thermal correction': 2.1235,
'vertical ionization energy': 10.62},
'PF3': {'CAS No.': 7783553,
'ZPE': 5.2981,
'charges': None,
'database': 'G2-2',
'description': 'PF3, C3v symm.',
'enthalpy': -229.1,
'magmoms': None,
'name': 'PF_3',
'position_pyscf': 'P 0.0, 0.0, 0.506767; F 0.0, 1.383861, -0.281537; F 1.198459, -0.691931, -0.281537; F -1.198459, -0.691931, -0.281537',
'positions': [[0.0, 0.0, 0.506767],
[0.0, 1.383861, -0.281537],
[1.198459, -0.691931, -0.281537],
[-1.198459, -0.691931, -0.281537]],
'symbols': 'PFFF',
'thermal correction': 3.1288},
'PH2': {'CAS No.': 13765430,
'ZPE': 8.2725,
'charges': None,
'database': 'G2-1',
'description': 'PH2 radical, C2v symm.',
'enthalpy': 33.1,
'ionization energy': 9.82,
'magmoms': [1.0, 0.0, 0.0],
'name': 'PH_2 (Phosphino radical)',
'position_pyscf': 'P 0.0, 0.0, 0.115396; H 0.0, 1.025642, -0.865468; H 0.0, -1.025642, -0.865468',
'positions': [[0.0, 0.0, 0.115396],
[0.0, 1.025642, -0.865468],
[0.0, -1.025642, -0.865468]],
'symbols': 'PHH',
'thermal correction': 2.3845},
'PH3': {'CAS No.': 7803512,
'ZPE': 14.7885,
'charges': None,
'database': 'G2-1',
'description': 'Phosphine (PH3), C3v symm.',
'enthalpy': 1.3,
'ionization energy': 9.87,
'magmoms': None,
'name': 'PH_3',
'position_pyscf': 'P 0.0, 0.0, 0.124619; H 0.0, 1.200647, -0.623095; H 1.039791, -0.600323, -0.623095; H -1.039791, -0.600323, -0.623095',
'positions': [[0.0, 0.0, 0.124619],
[0.0, 1.200647, -0.623095],
[1.039791, -0.600323, -0.623095],
[-1.039791, -0.600323, -0.623095]],
'symbols': 'PHHH',
'thermal correction': 2.4203,
'vertical ionization energy': 10.95},
'S': {'CAS No.': 7704349,
'charges': None,
'database': 'G2-1',
'description': 'S atom',
'enthalpy': 65.66,
'ionization energy': 10.36,
'magmoms': [2.0],
'name': 'Sulfur',
'position_pyscf': 'S 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'S',
'thermal correction': 1.05},
'S2': {'CAS No.': 23550450,
'ZPE': 1.0078,
'charges': None,
'database': 'G2-1',
'description': 'S2 molecule, D*h symm, triplet.',
'enthalpy': 30.7,
'ionization energy': 9.36,
'magmoms': [1.0, 1.0],
'name': 'S_2',
'position_pyscf': 'S 0.0, 0.0, 0.960113; S 0.0, 0.0, -0.960113',
'positions': [[0.0, 0.0, 0.960113], [0.0, 0.0, -0.960113]],
'symbols': 'SS',
'thermal correction': 2.1436,
'vertical ionization energy': 9.55},
'SH': {'CAS No.': 13940211,
'ZPE': 3.7625,
'charges': None,
'database': 'G2-2',
'description': 'SH radical, C*v symm.',
'enthalpy': 34.2,
'magmoms': [1.0, 0.0],
'name': 'HS',
'position_pyscf': 'S 0.0, 0.0, 0.079083; H 0.0, 0.0, -1.26533',
'positions': [[0.0, 0.0, 0.079083], [0.0, 0.0, -1.26533]],
'symbols': 'SH',
'thermal correction': 2.0739},
'SH2': {'CAS No.': 7783064,
'ZPE': 9.3129,
'charges': None,
'database': 'G2-1',
'description': 'Hydrogen sulfide (H2S), C2v symm.',
'enthalpy': -4.9,
'ionization energy': 10.46,
'magmoms': None,
'name': 'SH_2',
'position_pyscf': 'S 0.0, 0.0, 0.102135; H 0.0, 0.974269, -0.817083; H 0.0, -0.974269, -0.817083',
'positions': [[0.0, 0.0, 0.102135],
[0.0, 0.974269, -0.817083],
[0.0, -0.974269, -0.817083]],
'symbols': 'SHH',
'thermal correction': 2.3808,
'vertical ionization energy': 10.5},
'SO': {'CAS No.': 13827322,
'ZPE': 1.6158,
'charges': None,
'database': 'G2-1',
'description': 'Sulfur monoxide (SO), C*v symm, triplet.',
'enthalpy': 1.2,
'ionization energy': 11.29,
'magmoms': [1.0, 1.0],
'name': 'SO',
'position_pyscf': 'O 0.0, 0.0, -1.015992; S 0.0, 0.0, 0.507996',
'positions': [[0.0, 0.0, -1.015992], [0.0, 0.0, 0.507996]],
'symbols': 'OS',
'thermal correction': 2.0877},
'SO2': {'CAS No.': 7446095,
'ZPE': 4.3242,
'charges': None,
'database': 'G2-1',
'description': 'Sulfur dioxide (SO2), C2v symm.',
'enthalpy': -71.0,
'ionization energy': 12.35,
'magmoms': None,
'name': 'SO_2',
'position_pyscf': 'S 0.0, 0.0, 0.370268; O 0.0, 1.277617, -0.370268; O 0.0, -1.277617, -0.370268',
'positions': [[0.0, 0.0, 0.370268],
[0.0, 1.277617, -0.370268],
[0.0, -1.277617, -0.370268]],
'symbols': 'SOO',
'thermal correction': 2.5245,
'vertical ionization energy': 12.5},
'Si': {'CAS No.': 7440213,
'charges': None,
'database': 'G2-1',
'description': 'Si atom',
'enthalpy': 106.6,
'ionization energy': 8.15,
'magmoms': [2.0],
'name': 'Silicon',
'position_pyscf': 'Si 0.0, 0.0, 0.0',
'positions': [[0.0, 0.0, 0.0]],
'symbols': 'Si',
'thermal correction': 0.76},
'Si2': {'CAS No.': 12597352,
'ZPE': 0.7028,
'charges': None,
'database': 'G2-1',
'description': 'Si2 molecule, D*h symm, Triplet (3-Sigma-G-).',
'enthalpy': 139.9,
'ionization energy': 7.9,
'magmoms': [1.0, 1.0],
'name': 'Si_2 (Silicon diatomic)',
'position_pyscf': 'Si 0.0, 0.0, 1.130054; Si 0.0, 0.0, -1.130054',
'positions': [[0.0, 0.0, 1.130054], [0.0, 0.0, -1.130054]],
'symbols': 'SiSi',
'thermal correction': 2.2182},
'Si2H6': {'CAS No.': 1590870,
'ZPE': 30.2265,
'charges': None,
'database': 'G2-1',
'description': 'Disilane (H3Si-SiH3), D3d symm.',
'enthalpy': 19.1,
'ionization energy': 9.74,
'magmoms': None,
'name': 'Si_2H_6',
'position_pyscf': 'Si 0.0, 0.0, 1.167683; Si 0.0, 0.0, -1.167683; H 0.0, 1.393286, 1.68602; H -1.206621, -0.696643, 1.68602; H 1.206621, -0.696643, 1.68602; H 0.0, -1.393286, -1.68602; H -1.206621, 0.696643, -1.68602; H 1.206621, 0.696643, -1.68602',
'positions': [[0.0, 0.0, 1.167683],
[0.0, 0.0, -1.167683],
[0.0, 1.393286, 1.68602],
[-1.206621, -0.696643, 1.68602],
[1.206621, -0.696643, 1.68602],
[0.0, -1.393286, -1.68602],
[-1.206621, 0.696643, -1.68602],
[1.206621, 0.696643, -1.68602]],
'symbols': 'SiSiHHHHHH',
'thermal correction': 3.7927,
'vertical ionization energy': 10.53},
'SiCl4': {'CAS No.': 10026047,
'ZPE': 4.4396,
'charges': None,
'database': 'G2-2',
'description': 'SiCl4, Td symm.',
'enthalpy': -158.4,
'magmoms': None,
'name': 'SiCl_4 (Silane, tetrachloro-)',
'position_pyscf': 'Si 0.0, 0.0, 0.0; Cl 1.169349, 1.169349, 1.169349; Cl -1.169349, -1.169349, 1.169349; Cl 1.169349, -1.169349, -1.169349; Cl -1.169349, 1.169349, -1.169349',
'positions': [[0.0, 0.0, 0.0],
[1.169349, 1.169349, 1.169349],
[-1.169349, -1.169349, 1.169349],
[1.169349, -1.169349, -1.169349],
[-1.169349, 1.169349, -1.169349]],
'symbols': 'SiClClClCl',
'thermal correction': 4.7182},
'SiF4': {'CAS No.': 7783611,
'ZPE': 7.8771,
'charges': None,
'database': 'G2-2',
'description': 'SiF4, Td symm.',
'enthalpy': -386.0,
'magmoms': None,
'name': 'SiF_4',
'position_pyscf': 'Si 0.0, 0.0, 0.0; F 0.912806, 0.912806, 0.912806; F -0.912806, -0.912806, 0.912806; F -0.912806, 0.912806, -0.912806; F 0.912806, -0.912806, -0.912806',
'positions': [[0.0, 0.0, 0.0],
[0.912806, 0.912806, 0.912806],
[-0.912806, -0.912806, 0.912806],
[-0.912806, 0.912806, -0.912806],
[0.912806, -0.912806, -0.912806]],
'symbols': 'SiFFFF',
'thermal correction': 3.7054},
'SiH2_s1A1d': {'CAS No.': 13825906,
'ZPE': 7.1875,
'charges': None,
'database': 'G2-1',
'description': 'Singlet silylene (SiH2), C2v symm, 1-A1.',
'enthalpy': 65.2,
'ionization energy': 8.92,
'magmoms': None,
'name': 'SiH_2 (^1A_1)(silicon dihydride)',
'position_pyscf': 'Si 0.0, 0.0, 0.131272; H 0.0, 1.096938, -0.918905; H 0.0, -1.096938, -0.918905',
'positions': [[0.0, 0.0, 0.131272],
[0.0, 1.096938, -0.918905],
[0.0, -1.096938, -0.918905]],
'symbols': 'SiHH',
'thermal correction': 2.3927},
'SiH2_s3B1d': {'CAS No.': 13825906,
'ZPE': 7.4203,
'charges': None,
'database': 'G2-1',
'description': 'Triplet silylene (SiH2), C2v symm, 3-B1.',
'enthalpy': 86.2,
'magmoms': [2.0, 0.0, 0.0],
'name': 'SiH_2 (^3B_1)(silicon dihydride)',
'position_pyscf': 'Si 0.0, 0.0, 0.094869; H 0.0, 1.271862, -0.664083; H 0.0, -1.271862, -0.664083',
'positions': [[0.0, 0.0, 0.094869],
[0.0, 1.271862, -0.664083],
[0.0, -1.271862, -0.664083]],
'symbols': 'SiHH',
'thermal correction': 2.4078},
'SiH3': {'CAS No.': 13765441,
'ZPE': 13.0898,
'charges': None,
'database': 'G2-1',
'description': 'Silyl radical (SiH3), C3v symm.',
'enthalpy': 47.9,
'ionization energy': 8.14,
'magmoms': [1.0, 0.0, 0.0, 0.0],
'name': 'SiH_3',
'position_pyscf': 'Si 0.0, 0.0, 0.079299; H 0.0, 1.41328, -0.370061; H 1.223937, -0.70664, -0.370061; H -1.223937, -0.70664, -0.370061',
'positions': [[0.0, 0.0, 0.079299],
[0.0, 1.41328, -0.370061],
[1.223937, -0.70664, -0.370061],
[-1.223937, -0.70664, -0.370061]],
'symbols': 'SiHHH',
'thermal correction': 2.4912,
'vertical ionization energy': 8.74},
'SiH4': {'CAS No.': 7803625,
'ZPE': 19.2664,
'charges': None,
'database': 'G2-1',
'description': 'Silane (SiH4), Td symm.',
'enthalpy': 8.2,
'ionization energy': 11.0,
'magmoms': None,
'name': 'SiH_4',
'position_pyscf': 'Si 0.0, 0.0, 0.0; H 0.856135, 0.856135, 0.856135; H -0.856135, -0.856135, 0.856135; H -0.856135, 0.856135, -0.856135; H 0.856135, -0.856135, -0.856135',
'positions': [[0.0, 0.0, 0.0],
[0.856135, 0.856135, 0.856135],
[-0.856135, -0.856135, 0.856135],
[-0.856135, 0.856135, -0.856135],
[0.856135, -0.856135, -0.856135]],
'symbols': 'SiHHHH',
'thermal correction': 2.5232,
'vertical ionization energy': 12.3},
'SiO': {'CAS No.': 10097286,
'ZPE': 1.7859,
'charges': None,
'database': 'G2-1',
'description': 'Silicon monoxide (SiO), C*v symm.',
'enthalpy': -24.6,
'ionization energy': 11.49,
'magmoms': None,
'name': 'SiO',
'position_pyscf': 'Si 0.0, 0.0, 0.560846; O 0.0, 0.0, -0.98148',
'positions': [[0.0, 0.0, 0.560846], [0.0, 0.0, -0.98148]],
'symbols': 'SiO',
'thermal correction': 2.0821},
'bicyclobutane': {'CAS No.': 157335,
'ZPE': 53.3527,
'charges': None,
'database': 'G2-2',
'description': 'Bicyclo[1.1.0]butane (C4H6), C2v symm.',
'enthalpy': 51.9,
'magmoms': None,
'name': 'C_4H_6 (bicyclobutane)',
'position_pyscf': 'C 0.0, 1.131343, 0.310424; C 0.0, -1.131343, 0.310424; C 0.747952, 0.0, -0.311812; C -0.747952, 0.0, -0.311812; H 0.0, 1.237033, 1.397617; H 0.0, 2.077375, -0.227668; H 0.0, -1.237033, 1.397617; H 0.0, -2.077375, -0.227668; H 1.41441, 0.0, -1.161626; H -1.41441, 0.0, -1.161626',
'positions': [[0.0, 1.131343, 0.310424],
[0.0, -1.131343, 0.310424],
[0.747952, 0.0, -0.311812],
[-0.747952, 0.0, -0.311812],
[0.0, 1.237033, 1.397617],
[0.0, 2.077375, -0.227668],
[0.0, -1.237033, 1.397617],
[0.0, -2.077375, -0.227668],
[1.41441, 0.0, -1.161626],
[-1.41441, 0.0, -1.161626]],
'symbols': 'CCCCHHHHHH',
'thermal correction': 2.9637},
'butadiene': {'CAS No.': 106990,
'ZPE': 52.6273,
'charges': None,
'database': 'G2-2',
'description': 'Trans-1,3-butadiene (C4H6), C2h symm.',
'enthalpy': 26.3,
'magmoms': None,
'name': 'CH_2CHCHCH_2 (butadiene)',
'position_pyscf': 'C 0.605711, 1.74655, 0.0; C 0.605711, 0.404083, 0.0; C -0.605711, -0.404083, 0.0; C -0.605711, -1.74655, 0.0; H 1.527617, 2.317443, 0.0; H -0.321132, 2.313116, 0.0; H 1.553503, -0.13364, 0.0; H -1.553503, 0.13364, 0.0; H 0.321132, -2.313116, 0.0; H -1.527617, -2.317443, 0.0',
'positions': [[0.605711, 1.74655, 0.0],
[0.605711, 0.404083, 0.0],
[-0.605711, -0.404083, 0.0],
[-0.605711, -1.74655, 0.0],
[1.527617, 2.317443, 0.0],
[-0.321132, 2.313116, 0.0],
[1.553503, -0.13364, 0.0],
[-1.553503, 0.13364, 0.0],
[0.321132, -2.313116, 0.0],
[-1.527617, -2.317443, 0.0]],
'symbols': 'CCCCHHHHHH',
'thermal correction': 3.5341},
'cyclobutane': {'CAS No.': 287230,
'ZPE': 68.3314,
'charges': None,
'database': 'G2-2',
'description': 'Cyclobutane (C4H8), D2d symm.',
'enthalpy': 6.8,
'magmoms': None,
'name': 'C_4H_8 (cyclobutane)',
'position_pyscf': 'C 0.0, 1.071142, 0.147626; C 0.0, -1.071142, 0.147626; C -1.071142, 0.0, -0.147626; C 1.071142, 0.0, -0.147626; H 0.0, 1.986858, -0.450077; H 0.0, 1.342921, 1.20752; H 0.0, -1.986858, -0.450077; H 0.0, -1.342921, 1.20752; H -1.986858, 0.0, 0.450077; H -1.342921, 0.0, -1.20752; H 1.986858, 0.0, 0.450077; H 1.342921, 0.0, -1.20752',
'positions': [[0.0, 1.071142, 0.147626],
[0.0, -1.071142, 0.147626],
[-1.071142, 0.0, -0.147626],
[1.071142, 0.0, -0.147626],
[0.0, 1.986858, -0.450077],
[0.0, 1.342921, 1.20752],
[0.0, -1.986858, -0.450077],
[0.0, -1.342921, 1.20752],
[-1.986858, 0.0, 0.450077],
[-1.342921, 0.0, -1.20752],
[1.986858, 0.0, 0.450077],
[1.342921, 0.0, -1.20752]],
'symbols': 'CCCCHHHHHHHH',
'thermal correction': 3.231},
'cyclobutene': {'CAS No.': 822355,
'ZPE': 53.4105,
'charges': None,
'database': 'G2-2',
'description': 'Cyclobutene (C4H6), C2v symm.',
'enthalpy': 37.4,
'magmoms': None,
'name': 'C_4H_6 (cyclobutene)',
'position_pyscf': 'C 0.0, -0.672762, 0.811217; C 0.0, 0.672762, 0.811217; C 0.0, -0.78198, -0.696648; C 0.0, 0.78198, -0.696648; H 0.0, -1.422393, 1.597763; H 0.0, 1.422393, 1.597763; H -0.88931, -1.239242, -1.142591; H 0.88931, -1.239242, -1.142591; H 0.88931, 1.239242, -1.142591; H -0.88931, 1.239242, -1.142591',
'positions': [[0.0, -0.672762, 0.811217],
[0.0, 0.672762, 0.811217],
[0.0, -0.78198, -0.696648],
[0.0, 0.78198, -0.696648],
[0.0, -1.422393, 1.597763],
[0.0, 1.422393, 1.597763],
[-0.88931, -1.239242, -1.142591],
[0.88931, -1.239242, -1.142591],
[0.88931, 1.239242, -1.142591],
[-0.88931, 1.239242, -1.142591]],
'symbols': 'CCCCHHHHHH',
'thermal correction': 3.0108},
'isobutane': {'CAS No.': 75285,
'ZPE': 81.105,
'charges': None,
'database': 'G2-2',
'description': 'Isobutane (C4H10), C3v symm.',
'enthalpy': -32.1,
'magmoms': None,
'name': 'C_4H_{10} (isobutane)',
'position_pyscf': 'C 0.0, 0.0, 0.376949; H 0.0, 0.0, 1.475269; C 0.0, 1.45029, -0.096234; H 0.0, 1.493997, -1.190847; H -0.885482, 1.984695, 0.261297; H 0.885482, 1.984695, 0.261297; C 1.255988, -0.725145, -0.096234; H 1.293839, -0.746998, -1.190847; H 2.161537, -0.225498, 0.261297; H 1.276055, -1.759198, 0.261297; C -1.255988, -0.725145, -0.096234; H -1.293839, -0.746998, -1.190847; H -1.276055, -1.759198, 0.261297; H -2.161537, -0.225498, 0.261297',
'positions': [[0.0, 0.0, 0.376949],
[0.0, 0.0, 1.475269],
[0.0, 1.45029, -0.096234],
[0.0, 1.493997, -1.190847],
[-0.885482, 1.984695, 0.261297],
[0.885482, 1.984695, 0.261297],
[1.255988, -0.725145, -0.096234],
[1.293839, -0.746998, -1.190847],
[2.161537, -0.225498, 0.261297],
[1.276055, -1.759198, 0.261297],
[-1.255988, -0.725145, -0.096234],
[-1.293839, -0.746998, -1.190847],
[-1.276055, -1.759198, 0.261297],
[-2.161537, -0.225498, 0.261297]],
'symbols': 'CHCHHHCHHHCHHH',
'thermal correction': 4.2282},
'isobutene': {'CAS No.': 115117,
'ZPE': 66.5693,
'charges': None,
'database': 'G2-2',
'description': 'Isobutene (C4H8), Single bonds trans, C2v symm.',
'enthalpy': -4.0,
'magmoms': None,
'name': 'C_4H_8 (1-Propene, 2-methyl-)',
'position_pyscf': 'C 0.0, 0.0, 1.458807; C 0.0, 0.0, 0.119588; H 0.0, 0.924302, 2.028409; H 0.0, -0.924302, 2.028409; C 0.0, 1.272683, -0.678803; H 0.0, 2.153042, -0.031588; H 0.880211, 1.323542, -1.329592; H -0.880211, 1.323542, -1.329592; C 0.0, -1.272683, -0.678803; H 0.0, -2.153042, -0.031588; H -0.880211, -1.323542, -1.329592; H 0.880211, -1.323542, -1.329592',
'positions': [[0.0, 0.0, 1.458807],
[0.0, 0.0, 0.119588],
[0.0, 0.924302, 2.028409],
[0.0, -0.924302, 2.028409],
[0.0, 1.272683, -0.678803],
[0.0, 2.153042, -0.031588],
[0.880211, 1.323542, -1.329592],
[-0.880211, 1.323542, -1.329592],
[0.0, -1.272683, -0.678803],
[0.0, -2.153042, -0.031588],
[-0.880211, -1.323542, -1.329592],
[0.880211, -1.323542, -1.329592]],
'symbols': 'CCHHCHHHCHHH',
'thermal correction': 3.9495},
'methylenecyclopropane': {'CAS No.': 6142730,
'ZPE': 52.623,
'charges': None,
'database': 'G2-2',
'description': 'Methylenecyclopropane (C4H6), C2v symm.',
'enthalpy': 47.9,
'magmoms': None,
'name': 'C_4H_6 (methylene cyclopropane)',
'position_pyscf': 'C 0.0, 0.0, 0.315026; C 0.0, -0.76792, -0.932032; C 0.0, 0.76792, -0.932032; C 0.0, 0.0, 1.640027; H -0.912794, -1.271789, -1.239303; H 0.912794, -1.271789, -1.239303; H 0.912794, 1.271789, -1.239303; H -0.912794, 1.271789, -1.239303; H 0.0, -0.926908, 2.20564; H 0.0, 0.926908, 2.20564',
'positions': [[0.0, 0.0, 0.315026],
[0.0, -0.76792, -0.932032],
[0.0, 0.76792, -0.932032],
[0.0, 0.0, 1.640027],
[-0.912794, -1.271789, -1.239303],
[0.912794, -1.271789, -1.239303],
[0.912794, 1.271789, -1.239303],
[-0.912794, 1.271789, -1.239303],
[0.0, -0.926908, 2.20564],
[0.0, 0.926908, 2.20564]],
'symbols': 'CCCCHHHHHH',
'thermal correction': 3.2881},
'trans-butane': {'CAS No.': 106978,
'ZPE': 81.398,
'charges': None,
'database': 'G2-2',
'description': 'Trans-butane (C4H10), C2h symm.',
'enthalpy': -30.0,
'magmoms': None,
'name': 'C_4H_{10} (Butane)',
'position_pyscf': 'C 0.702581, 1.820873, 0.0; C 0.702581, 0.296325, 0.0; C -0.702581, -0.296325, 0.0; C -0.702581, -1.820873, 0.0; H 1.719809, 2.22234, 0.0; H -1.719809, -2.22234, 0.0; H 0.188154, 2.210362, 0.883614; H 0.188154, 2.210362, -0.883614; H -0.188154, -2.210362, 0.883614; H -0.188154, -2.210362, -0.883614; H 1.247707, -0.07266, -0.877569; H 1.247707, -0.07266, 0.877569; H -1.247707, 0.07266, -0.877569; H -1.247707, 0.07266, 0.877569',
'positions': [[0.702581, 1.820873, 0.0],
[0.702581, 0.296325, 0.0],
[-0.702581, -0.296325, 0.0],
[-0.702581, -1.820873, 0.0],
[1.719809, 2.22234, 0.0],
[-1.719809, -2.22234, 0.0],
[0.188154, 2.210362, 0.883614],
[0.188154, 2.210362, -0.883614],
[-0.188154, -2.210362, 0.883614],
[-0.188154, -2.210362, -0.883614],
[1.247707, -0.07266, -0.877569],
[1.247707, -0.07266, 0.877569],
[-1.247707, 0.07266, -0.877569],
[-1.247707, 0.07266, 0.877569]],
'symbols': 'CCCCHHHHHHHHHH',
'thermal correction': 4.2633}}
[docs]def pos_latex ():
'''prepares latex file for open-shell systems, number of atoms and their positions'''
import re
p=0
file = open("positions.txt","w")
for k in sorted (data.keys()):
if (data[k]['magmoms'] != None): #open-shell
p+=1
name = k
nn=sum(1 for c in data[k]['symbols'] if c.isupper()) #number of atoms
a=re.findall('[A-Z][^A-Z]*', data[k]['symbols']) #atom index e.g. a=['H','Al','Cl']
n0=re.findall(r'\d+', name) #subscript numbers in molecules' name
for i in range(len(n0)):
name = name.replace(n0[i], "$_"+n0[i]+"$")
file.write(str(p)+'- '+name+r'.xyz\\')
file.write(' \# '+str(len(a))+r'\\') #number of atoms
file.write(r' \begin{tabular}{llll}')
for i in range(len(data[k]['positions'])):
file.write('\t'+str(a[i])+'&')
for j in range(3):
file.write('\t'+str(data[k]['positions'][i][j]))
if (j!=2): file.write('&')
file.write(r'\\')
file.write(r' \vspace{0.5 cm}')
file.write(r' \end{tabular} \\')
file.write('\n')
file.close()
[docs]def pos_pyscf ():
'''converts ase position lists to a long string which is readable for Pyscf'''
import re
import pprint
for k in sorted (data.keys()):
nn=sum(1 for c in data[k]['symbols'] if c.isupper()) #number of atoms
a=re.findall('[A-Z][^A-Z]*', data[k]['symbols']) #atom index e.g. a=['H','Al','Cl']
num=[]
for i in range(len(data[k]['positions'])):
pos= (str(data[k]['positions'][i]).strip('[]'))
pos = a[i]+' '+pos
if (i!= (len(data[k]['positions'])-1)): pos=pos+';'
num.append(pos)
pos_py=" " .join(map(str,num))
data[k]['position_pyscf']=pos_py
pprint.pprint(data)
#pyscf_input('/home/masoud/calculations/training/')
[docs]def mol_name (in_name):
if in_name in data.keys():
pos=data[in_name]['position_pyscf']
if (data[in_name]['magmoms']!= None):
mag=str(int(sum(data[in_name]['magmoms'])))
else:
mag='0'
name="'''"+pos+"''', spin= "+mag
return name
else:
return print('Unknown species!')
[docs]def mol_cas(casno):
for k in data.keys():
d=data[k]
if (casno==d['CAS No.']):
return mol_name(k)
return print('Unknown species!')