""" The following contains a database of small molecules Data for the G2/97 database are from 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. All numbers are experimental values, except for coordinates, which are MP2(full)/6-31G(d) optimized geometries (from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm) Atomic species: ref: Curtiss et al. JCP 106, 1063 (1997). 'Enthalpy' is the experimental enthalpies of formation at 0K 'thermal correction' is the thermal corrections H(298)-H(0) Molecular species: ref: Staroverov et al. JCP 119, 12129 (2003) 'Enthalpy' is the experimental enthalpies of formation at 298K 'ZPE' is the zero-point energies 'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K) ZPE and thermal corrections are estimated from B3LYP geometries and vibrations. For details about G2-1 and G2-2 sets see doi:10.1063/1.477422. Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/ Information presented on these pages is considered public information and may be distributed or copied http://www.nist.gov/public_affairs/disclaimer.cfm """ from ase.atoms import Atoms atom_names = ['H','B','C','N','O','F','Al','Si','S','Cl'] molecule_names = ['BF3','BCl3','AlF3','AlCl3','CF4','CCl4','OCS','CS2','COF2','SiF4','SiCl4','N2O','ClNO','NF3','PF3','O3','F2O','ClF3','C2F4','C2Cl4','CF3CN','C3H4_C3v','C3H4_D2d','C3H4_C2v','C3H6_Cs','C3H6_D3h','C3H8','butadiene','2-butyne','methylenecyclopropane','bicyclobutane','cyclobutene','cyclobutane','isobutene','trans-butane','isobutane','C5H8','C6H6','H2CF2','HCF3','H2CCl2','HCCl3','H3CNH2','CH3CN','CH3NO2','CH3ONO','CH3SiH3','HCOOH','HCOOCH3','CH3CONH2','CH2NHCH2','NCCN','C2H6NH','CH3CH2NH2','H2CCO','CH2OCH2','CH3CHO','OCHCHO','CH3CH2OH','CH3OCH3','CH2SCH2','C2H6SO','CH3CH2SH','CH3SCH3','H2CCHF','CH3CH2Cl','H2CCHCl','H2CCHCN','CH3COCH3','CH3COOH','CH3COF','CH3COCl','C3H7Cl','C2H6CHOH','CH3CH2OCH3','C3H9N','C4H4O','C4H4S','C4H4NH','C5H5N','H2','SH','CCH','C2H3','CH3CO','H2COH','CH3O','CH3CH2O','CH3S','C2H5','C3H7','C3H9C','NO2'] data = { 'B': { 'name': 'Boron', 'database': 'G2-2', 'symbols': 'B', 'magmoms': [1.], 'charges': None, 'enthalpy': 136.20, 'thermal correction': 0.29, 'ionization energy': 8.30, 'positions': [[ 0. , 0. , 0.]], }, 'Al': { 'name': 'Aluminium', 'database': 'G2-2', 'symbols': 'Al', 'magmoms': [1.], 'charges': None, 'enthalpy': 78.23, 'thermal correction': 1.08, 'ionization energy': 5.99, 'positions': [[ 0. , 0. , 0.]], }, 'BF3': { 'description': "BF3, Planar D3h symm.", 'name': "BF_3", 'database': 'G2-2', 'enthalpy': -271.4, 'ZPE': 7.8257, 'thermal correction': 2.7893, 'symbols': 'BFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.32176 , 0. ], [ 1.144678, -0.66088 , 0. ], [-1.144678, -0.66088 , 0. ]]}, 'BCl3': { 'description': "BCl3, Planar D3h symm.", 'name': "BCl_3", 'database': 'G2-2', 'enthalpy': -96.3, 'ZPE': 4.6536, 'thermal correction': 3.3729, 'symbols': 'BClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.735352, 0. ], [ 1.502859, -0.867676, 0. ], [-1.502859, -0.867676, 0. ]]}, 'AlF3': { 'description': "AlF3, Planar D3h symm.", 'name': "AlF_3", 'database': 'G2-2', 'enthalpy': -289.0, 'ZPE': 4.8645, 'thermal correction': 3.3986, 'symbols': 'AlFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 1.64472 , 0. ], [ 1.424369, -0.82236 , 0. ], [-1.424369, -0.82236 , 0. ]]}, 'AlCl3': { 'description': "AlCl3, Planar D3h symm.", 'name': "AlCl_3", 'database': 'G2-2', 'enthalpy': -139.7, 'ZPE': 2.9687, 'thermal correction': 3.9464, 'symbols': 'AlClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 2.069041, 0. ], [ 1.791842, -1.03452 , 0. ], [-1.791842, -1.03452 , 0. ]]}, 'CF4': { 'description': "CF4, Td symm.", 'name': "CF_4", 'database': 'G2-2', 'enthalpy': -223.0, 'ZPE': 10.5999, 'thermal correction': 3.0717, 'symbols': 'CFFFF', 'magmoms': None, 'charges': None, 'positions': [[ 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]]}, 'CCl4': { 'description': "CCl4, Td symm.", 'name': "CCl_4", 'database': 'G2-2', 'enthalpy': -22.9, 'ZPE': 5.7455, 'thermal correction': 4.1754, 'symbols': 'CClClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 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]]}, 'OCS': { 'description': "O=C=S, Linear, C*v symm.", 'name': "COS", 'database': 'G2-2', 'enthalpy': -33.1, 'ZPE': 5.7706, 'thermal correction': 2.3663, 'symbols': 'OCS', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -1.699243], [ 0. , 0. , -0.520492], [ 0. , 0. , 1.044806]]}, 'CS2': { 'description': "CS2, Linear, D*h symm.", 'name': "CS_2", 'database': 'G2-2', 'enthalpy': 28.0, 'ZPE': 4.3380, 'thermal correction': 2.5326, 'symbols': 'SCS', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.561117], [ 0. , 0. , 0. ], [ 0. , 0. , -1.561117]]}, 'COF2': { 'description': "COF2, C2v symm.", 'name': "COF_2", 'database': 'G2-2', 'enthalpy': -149.1, 'ZPE': 8.8215, 'thermal correction': 2.6619, 'symbols': 'OCFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.330715], [ 0. , 0. , 0.144358], [ 0. , 1.06949 , -0.639548], [ 0. , -1.06949 , -0.639548]]}, 'SiF4': { 'description': "SiF4, Td symm.", 'name': "SiF_4", 'database': 'G2-2', 'enthalpy': -386.0, 'ZPE': 7.8771, 'thermal correction': 3.7054, 'symbols': 'SiFFFF', 'magmoms': None, 'charges': None, 'positions': [[ 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]]}, 'SiCl4': { 'description': "SiCl4, Td symm.", 'name': "SiCl_4", 'database': 'G2-2', 'enthalpy': -158.4, 'ZPE': 4.4396, 'thermal correction': 4.7182, 'symbols': 'SiClClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 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]]}, 'N2O': { 'description': "N2O, Cs symm.", 'name': "N_2O", 'database': 'G2-2', 'enthalpy': 19.6, 'ZPE': 6.9748, 'thermal correction': 2.2710, 'symbols': 'NNO', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -1.231969], [ 0. , 0. , -0.060851], [ 0. , 0. , 1.131218]]}, 'ClNO': { 'description': "ClNO, Cs symm.", 'name': "ClNO", 'database': 'G2-2', 'enthalpy': 12.4, 'ZPE': 4.0619, 'thermal correction': 2.7039, 'symbols': 'ClNO', 'magmoms': None, 'charges': None, 'positions': [[-0.537724, -0.961291, 0. ], [ 0. , 0.997037, 0. ], [ 1.142664, 1.170335, 0. ]]}, 'NF3': { 'description': "NF3, C3v symm.", 'name': "NF_3", 'database': 'G2-2', 'enthalpy': -31.6, 'ZPE': 6.4477, 'thermal correction': 2.8301, 'symbols': 'NFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.489672], [ 0. , 1.238218, -0.126952], [ 1.072328, -0.619109, -0.126952], [-1.072328, -0.619109, -0.126952]]}, 'PF3': { 'description': "PF3, C3v symm.", 'name': "PF_3", 'database': 'G2-2', 'enthalpy': -229.1, 'ZPE': 5.2981, 'thermal correction': 3.1288, 'symbols': 'PFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.506767], [ 0. , 1.383861, -0.281537], [ 1.198459, -0.691931, -0.281537], [-1.198459, -0.691931, -0.281537]]}, 'O3': { 'description': "O3 (Ozone), C2v symm.", 'name': "O_3", 'database': 'G2-2', 'enthalpy': 34.1, 'ZPE': 4.6178, 'thermal correction': 2.4479, 'symbols': 'OOO', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.10381 , -0.228542], [ 0. , 0. , 0.457084], [ 0. , -1.10381 , -0.228542]]}, 'F2O': { 'description': "F2O, C2v symm.", 'name': "F_2O", 'database': 'G2-2', 'enthalpy': 5.9, 'ZPE': 3.4362, 'thermal correction': 2.5747, 'symbols': 'FOF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.110576, -0.273729], [ 0. , 0. , 0.61589 ], [ 0. , -1.110576, -0.273729]]}, 'ClF3': { 'description': "ClF3, C2v symm.", 'name': "ClF_3", 'database': 'G2-2', 'enthalpy': -38.0, 'ZPE': 4.2922, 'thermal correction': 3.3289, 'symbols': 'ClFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.376796], [ 0. , 0. , -1.258346], [ 0. , 1.714544, 0.27331 ], [ 0. , -1.714544, 0.27331 ]]}, 'C2F4': { 'description': "C2F4 (F2C=CF2), D2H symm.", 'name': "C_2F_4", 'database': 'G2-2', 'enthalpy': -157.4, 'ZPE': 13.4118, 'thermal correction': 3.9037, 'symbols': 'CCFFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.66323 ], [ 0. , 0. , -0.66323 ], [ 0. , 1.112665, 1.385652], [ 0. , -1.112665, 1.385652], [ 0. , 1.112665, -1.385652], [ 0. , -1.112665, -1.385652]]}, 'C2Cl4': { 'description': "C2Cl4 (Cl2C=CCl2), D2h symm.", 'name': "C_2Cl_4", 'database': 'G2-2', 'enthalpy': -3.0, 'ZPE': 9.4628, 'thermal correction': 4.7132, 'symbols': 'CCClClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.675402], [ 0. , 0. , -0.675402], [ 0. , 1.448939, 1.589701], [ 0. , -1.448939, 1.589701], [ 0. , -1.448939, -1.589701], [ 0. , 1.448939, -1.589701]]}, 'CF3CN': { 'description': "CF3CN, C3v symm.", 'name': "CF_3CN", 'database': 'G2-2', 'enthalpy': -118.4, 'ZPE': 14.1020, 'thermal correction': 3.7996, 'symbols': 'CCFFFN', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -0.32635 ], [ 0. , 0. , 1.15083 ], [ 0. , 1.257579, -0.787225], [ 1.089096, -0.62879 , -0.787225], [-1.089096, -0.62879 , -0.787225], [ 0. , 0. , 2.329741]]}, 'C3H4_C3v': { 'description': "Propyne (C3H4), C3v symm.", 'name': "CH_3CCH (propyne)", 'database': 'G2-2', 'enthalpy': 44.2, 'ZPE': 34.2614, 'thermal correction': 3.1193, 'symbols': 'CCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.214947], [ 0. , 0. , 1.43313 ], [ 0. , 0. , -1.246476], [ 0. , 0. , 2.498887], [ 0. , 1.021145, -1.636167], [ 0.884337, -0.510572, -1.636167], [-0.884337, -0.510572, -1.636167]]}, 'C3H4_D2d': { 'description': "Allene (C3H4), D2d symm.", 'name': "CH_2=C=CH_2 (allene)", 'database': 'G2-2', 'enthalpy': 45.5, 'ZPE': 34.1189, 'thermal correction': 2.9744, 'symbols': 'CCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 0. , 1.31119 ], [ 0. , 0. , -1.31119 ], [ 0. , 0.926778, 1.876642], [ 0. , -0.926778, 1.876642], [ 0.926778, 0. , -1.876642], [-0.926778, 0. , -1.876642]]}, 'C3H4_C2v': { 'description': "Cyclopropene (C3H4), C2v symm.", 'name': "C_3H_4 (cyclopropene)", 'database': 'G2-2', 'enthalpy': 66.2, 'ZPE': 34.7603, 'thermal correction': 2.6763, 'symbols': 'CCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.858299], [ 0. , -0.650545, -0.498802], [ 0. , 0.650545, -0.498802], [ 0.912438, 0. , 1.456387], [-0.912438, 0. , 1.456387], [ 0. , -1.584098, -1.038469], [ 0. , 1.584098, -1.038469]]}, 'C3H6_Cs': { 'description': "Propene (C3H6), Cs symm.", 'name': "CH_3CH=CH_2 (propylene)", 'database': 'G2-2', 'enthalpy': 4.8, 'ZPE': 49.1836, 'thermal correction': 3.1727, 'symbols': 'CCHHHCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 1.29129 , 0.133682, 0. ], [ 0. , 0.479159, 0. ], [ 1.60116 , -0.90742 , 0. ], [ 2.0808 , 0.877337, 0. ], [-0.263221, 1.536098, 0. ], [-1.139757, -0.492341, 0. ], [-0.776859, -1.523291, 0. ], [-1.77554 , -0.352861, 0.88042 ], [-1.77554 , -0.352861, -0.88042 ]]}, 'C3H6_D3h': { 'description': "Cyclopropane (C3H6), D3h symm.", 'name': "C_3H_6 (cyclopropane)", 'database': 'G2-2', 'enthalpy': 12.7, 'ZPE': 50.2121, 'thermal correction': 2.7272, 'symbols': 'CCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.866998, 0. ], [ 0.750842, -0.433499, 0. ], [-0.750842, -0.433499, 0. ], [ 0. , 1.455762, 0.910526], [ 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]]}, 'C3H8': { 'description': "Propane (C3H8), C2v symm.", 'name': "C_3H_8 (propane)", 'database': 'G2-2', 'enthalpy': -25.0, 'ZPE': 63.8008, 'thermal correction': 3.4632, 'symbols': 'CCCHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.587716], [ 0. , 1.266857, -0.260186], [ 0. , -1.266857, -0.260186], [-0.876898, 0. , 1.244713], [ 0.876898, 0. , 1.244713], [ 0. , 2.16615 , 0.362066], [ 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]]}, 'butadiene': { 'description': "Trans-1,3-butadiene (C4H6), C2h symm.", 'name': "CH_2CHCHCH_2 (butadiene)", 'database': 'G2-2', 'enthalpy': 26.3, 'ZPE': 52.6273, 'thermal correction': 3.5341, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.605711, 1.74655 , 0. ], [ 0.605711, 0.404083, 0. ], [-0.605711, -0.404083, 0. ], [-0.605711, -1.74655 , 0. ], [ 1.527617, 2.317443, 0. ], [-0.321132, 2.313116, 0. ], [ 1.553503, -0.13364 , 0. ], [-1.553503, 0.13364 , 0. ], [ 0.321132, -2.313116, 0. ], [-1.527617, -2.317443, 0. ]]}, '2-butyne': { 'description': "Dimethylacetylene (2-butyne, C4H6), D3h symm (eclipsed).", 'name': "C_4H_6 (2-butyne)", 'database': 'G2-2', 'enthalpy': 34.8, 'ZPE': 51.8731, 'thermal correction': 4.2344, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 2.071955], [ 0. , 0. , 0.60997 ], [ 0. , 0. , -0.60997 ], [ 0. , 0. , -2.071955], [ 0. , 1.020696, 2.464562], [-0.883949, -0.510348, 2.464562], [ 0.883949, -0.510348, 2.464562], [ 0. , 1.020696, -2.464562], [ 0.883949, -0.510348, -2.464562], [-0.883949, -0.510348, -2.464562]]}, 'methylenecyclopropane': { 'description': "Methylenecyclopropane (C4H6), C2v symm.", 'name': "C_4H_6 (methylene cyclopropane)", 'database': 'G2-2', 'enthalpy': 47.9, 'ZPE': 52.6230, 'thermal correction': 3.2881, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.315026], [ 0. , -0.76792 , -0.932032], [ 0. , 0.76792 , -0.932032], [ 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. , -0.926908, 2.20564 ], [ 0. , 0.926908, 2.20564 ]]}, 'bicyclobutane': { 'description': "Bicyclo[1.1.0]butane (C4H6), C2v symm.", 'name': "C_4H_6 (bicyclobutane)", 'database': 'G2-2', 'enthalpy': 51.9, 'ZPE': 53.3527, 'thermal correction': 2.9637, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.131343, 0.310424], [ 0. , -1.131343, 0.310424], [ 0.747952, 0. , -0.311812], [-0.747952, 0. , -0.311812], [ 0. , 1.237033, 1.397617], [ 0. , 2.077375, -0.227668], [ 0. , -1.237033, 1.397617], [ 0. , -2.077375, -0.227668], [ 1.41441 , 0. , -1.161626], [-1.41441 , 0. , -1.161626]]}, 'cyclobutene': { 'description': "Cyclobutene (C4H6), C2v symm.", 'name': "C_4H_6 (cyclobutene)", 'database': 'G2-2', 'enthalpy': 37.4, 'ZPE': 53.4105, 'thermal correction': 3.0108, 'symbols': 'CCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , -0.672762, 0.811217], [ 0. , 0.672762, 0.811217], [ 0. , -0.78198 , -0.696648], [ 0. , 0.78198 , -0.696648], [ 0. , -1.422393, 1.597763], [ 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]]}, 'cyclobutane': { 'description': "Cyclobutane (C4H8), D2d symm.", 'name': "C_4H_8 (cyclobutane)", 'database': 'G2-2', 'enthalpy': 6.8, 'ZPE': 68.3314, 'thermal correction': 3.2310, 'symbols': 'CCCCHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.071142, 0.147626], [ 0. , -1.071142, 0.147626], [-1.071142, 0. , -0.147626], [ 1.071142, 0. , -0.147626], [ 0. , 1.986858, -0.450077], [ 0. , 1.342921, 1.20752 ], [ 0. , -1.986858, -0.450077], [ 0. , -1.342921, 1.20752 ], [-1.986858, 0. , 0.450077], [-1.342921, 0. , -1.20752 ], [ 1.986858, 0. , 0.450077], [ 1.342921, 0. , -1.20752 ]]}, 'isobutene': { 'description': "Isobutene (C4H8), Single bonds trans, C2v symm.", 'name': "C_4H_8 (isobutene)", 'database': 'G2-2', 'enthalpy': -4.0, 'ZPE': 66.5693, 'thermal correction': 3.9495, 'symbols': 'CCHHCHHHCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.458807], [ 0. , 0. , 0.119588], [ 0. , 0.924302, 2.028409], [ 0. , -0.924302, 2.028409], [ 0. , 1.272683, -0.678803], [ 0. , 2.153042, -0.031588], [ 0.880211, 1.323542, -1.329592], [-0.880211, 1.323542, -1.329592], [ 0. , -1.272683, -0.678803], [ 0. , -2.153042, -0.031588], [-0.880211, -1.323542, -1.329592], [ 0.880211, -1.323542, -1.329592]]}, 'trans-butane': { 'description': "Trans-butane (C4H10), C2h symm.", 'name': "C_4H_{10} (trans butane)", 'database': 'G2-2', 'enthalpy': -30.0, 'ZPE': 81.3980, 'thermal correction': 4.2633, 'symbols': 'CCCCHHHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.702581, 1.820873, 0. ], [ 0.702581, 0.296325, 0. ], [-0.702581, -0.296325, 0. ], [-0.702581, -1.820873, 0. ], [ 1.719809, 2.22234 , 0. ], [-1.719809, -2.22234 , 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]]}, 'isobutane': { 'description': "Isobutane (C4H10), C3v symm.", 'name': "C_4H_{10} (isobutane)", 'database': 'G2-2', 'enthalpy': -32.1, 'ZPE': 81.1050, 'thermal correction': 4.2282, 'symbols': 'CHCHHHCHHHCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.376949], [ 0. , 0. , 1.475269], [ 0. , 1.45029 , -0.096234], [ 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]]}, 'C5H8': { 'description': "Spiropentane (C5H8), D2d symm.", 'name': "C_5H_8 (spiropentane)", 'database': 'G2-2', 'enthalpy': 44.3, 'ZPE': 70.9964, 'thermal correction': 3.7149, 'symbols': 'CCCCCHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0. ], [ 0. , 0.762014, 1.265752], [ 0. , -0.762014, 1.265752], [ 0.762014, 0. , -1.265752], [-0.762014, 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 ]]}, 'C6H6': { 'description': "Benzene (C6H6), D6h symm.", 'name': "C_6H_6 (benzene)", 'database': 'G2-2', 'enthalpy': 19.7, 'ZPE': 61.9252, 'thermal correction': 3.3886, 'ionization energy': 9.24, 'vertical ionization energy': 9.25, 'symbols': 'CCCCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.395248, 0. ], [ 1.20832 , 0.697624, 0. ], [ 1.20832 , -0.697624, 0. ], [ 0. , -1.395248, 0. ], [-1.20832 , -0.697624, 0. ], [-1.20832 , 0.697624, 0. ], [ 0. , 2.48236 , 0. ], [ 2.149787, 1.24118 , 0. ], [ 2.149787, -1.24118 , 0. ], [ 0. , -2.48236 , 0. ], [-2.149787, -1.24118 , 0. ], [-2.149787, 1.24118 , 0. ]]}, 'H2CF2': { 'description': "Difluoromethane (H2CF2), C2v symm.", 'name': "CH_2F_2", 'database': 'G2-2', 'enthalpy': -107.7, 'ZPE': 20.2767, 'thermal correction': 2.5552, 'symbols': 'CFFHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.502903], [ 0. , 1.109716, -0.290601], [ 0. , -1.109716, -0.290601], [-0.908369, 0. , 1.106699], [ 0.908369, 0. , 1.106699]]}, 'HCF3': { 'description': "Trifluoromethane (HCF3), C3v symm.", 'name': "CHF_3", 'database': 'G2-2', 'enthalpy': -166.6, 'ZPE': 15.7072, 'thermal correction': 2.7717, 'symbols': 'CHFFF', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.341023], [ 0. , 0. , 1.429485], [ 0. , 1.2582 , -0.128727], [ 1.089633, -0.6291 , -0.128727], [-1.089633, -0.6291 , -0.128727]]}, 'H2CCl2': { 'description': "Dichloromethane (H2CCl2), C2v symm.", 'name': "CH_2Cl_2", 'database': 'G2-2', 'enthalpy': -22.8, 'ZPE': 18.0930, 'thermal correction': 2.8527, 'symbols': 'CClClHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.759945], [ 0. , 1.4742 , -0.215115], [ 0. , -1.4742 , -0.215115], [-0.894585, 0. , 1.377127], [ 0.894585, 0. , 1.377127]]}, 'HCCl3': { 'description': "Chloroform (HCCl3), C3v symm.", 'name': "CHCl_3", 'database': 'G2-2', 'enthalpy': -24.7, 'ZPE': 12.1975, 'thermal correction': 3.4262, 'symbols': 'CHClClCl', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.451679], [ 0. , 0. , 1.537586], [ 0. , 1.681723, -0.083287], [ 1.456415, -0.840862, -0.083287], [-1.456415, -0.840862, -0.083287]]}, 'H3CNH2': { 'description': "Methylamine (H3C-NH2), Cs symm.", 'name': "CH_3NH_2 (methylamine)", 'database': 'G2-2', 'enthalpy': -5.5, 'ZPE': 39.5595, 'thermal correction': 2.7428, 'symbols': 'CNHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.051736, 0.704422, 0. ], [ 0.051736, -0.759616, 0. ], [-0.941735, 1.176192, 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 ]]}, 'CH3CN': { 'description': "Acetonitrile (CH3-CN), C3v symm.", 'name': "CH_3CN (methyl cyanide)", 'database': 'G2-2', 'enthalpy': 18.0, 'ZPE': 28.0001, 'thermal correction': 2.8552, 'symbols': 'CCNHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -1.18693 ], [ 0. , 0. , 0.273874], [ 0. , 0. , 1.452206], [ 0. , 1.024986, -1.56237 ], [ 0.887664, -0.512493, -1.56237 ], [-0.887664, -0.512493, -1.56237 ]]}, 'CH3NO2': { 'description': "Nitromethane (CH3-NO2), Cs symm.", 'name': "CH_3NO_2 (nitromethane)", 'database': 'G2-2', 'enthalpy': -17.8, 'ZPE': 30.7568, 'thermal correction': 2.7887, 'symbols': 'CNHHHOO', 'magmoms': None, 'charges': None, 'positions': [[-0.114282, -1.314565, 0. ], [ 0. , 0.16648 , 0. ], [ 0.899565, -1.715256, 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]]}, 'CH3ONO': { 'description': "Methylnitrite (CH3-O-N=O), NOCH trans, ONOC cis, Cs symm.", 'name': "CH_3ONO (methyl nitrite)", 'database': 'G2-2', 'enthalpy': -15.9, 'ZPE': 29.9523, 'thermal correction': 3.3641, 'symbols': 'COHHHNO', 'magmoms': None, 'charges': None, 'positions': [[-1.316208, 0.309247, 0. ], [ 0. , 0.896852, 0. ], [-1.985538, 1.166013, 0. ], [-1.464336, -0.304637, 0.890672], [-1.464336, -0.304637, -0.890672], [ 1.045334, -0.022815, 0. ], [ 0.686764, -1.178416, 0. ]]}, 'CH3SiH3': { 'description': "Methylsilane (CH3-SiH3), C3v symm.", 'name': "CH_3SiH_3 (methyl silane)", 'database': 'G2-2', 'enthalpy': -7.0, 'ZPE': 37.6606, 'thermal correction': 3.2486, 'symbols': 'CSiHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -1.244466], [ 0. , 0. , 0.635703], [ 0. , -1.019762, -1.636363], [-0.88314 , 0.509881, -1.636363], [ 0.88314 , 0.509881, -1.636363], [ 0. , 1.391234, 1.158682], [-1.204844, -0.695617, 1.158682], [ 1.204844, -0.695617, 1.158682]]}, 'HCOOH': { 'description': "Formic Acid (HCOOH), HOCO cis, Cs symm.", 'name': "HCOOH (formic acid)", 'database': 'G2-2', 'enthalpy': -90.5, 'ZPE': 20.9525, 'thermal correction': 2.5853, 'symbols': 'OCOHH', 'magmoms': None, 'charges': None, 'positions': [[-1.040945, -0.436432, 0. ], [ 0. , 0.423949, 0. ], [ 1.169372, 0.103741, 0. ], [-0.64957 , -1.335134, 0. ], [-0.377847, 1.452967, 0. ]]}, 'HCOOCH3': { 'description': "Methyl formate (HCOOCH3), Cs symm.", 'name': "HCOOCH_3 (methyl formate)", 'database': 'G2-2', 'enthalpy': -85.0, 'ZPE': 38.3026, 'thermal correction': 3.4726, 'symbols': 'COOHCHHH', 'magmoms': None, 'charges': None, 'positions': [[-0.931209, -0.083866, 0. ], [-0.711019, -1.278209, 0. ], [ 0. , 0.886841, 0. ], [-1.92836 , 0.374598, 0. ], [ 1.356899, 0.397287, 0. ], [ 1.980134, 1.288164, 0. ], [ 1.541121, -0.206172, 0.889397], [ 1.541121, -0.206172, -0.889397]]}, 'CH3CONH2': { 'description': "Acetamide (CH3CONH2), C1 symm.", 'name': "CH_3CONH_2 (acetamide)", 'database': 'G2-2', 'enthalpy': -57.0, 'ZPE': 45.2566, 'thermal correction': 3.9313, 'symbols': 'OCNCHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 4.24546000e-01, 1.32702400e+00, 8.03400000e-03], [ 7.71580000e-02, 1.49789000e-01, -4.24900000e-03], [ 9.85518000e-01, -8.78537000e-01, -4.89100000e-02], [ -1.37147500e+00, -2.88665000e-01, -1.44000000e-04], [ 7.07952000e-01, -1.82424900e+00, 1.69942000e-01], [ -1.99722900e+00, 5.84922000e-01, -1.75477000e-01], [ -1.56084200e+00, -1.03927000e+00, -7.71686000e-01], [ -1.63211300e+00, -7.23007000e-01, 9.69814000e-01], [ 1.95313300e+00, -6.31574000e-01, 1.11866000e-01]]}, 'CH2NHCH2': { 'description': "Aziridine (cyclic CH2-NH-CH2 ring), C2v symm.", 'name': "C_2H_4NH (aziridine)", 'database': 'G2-2', 'enthalpy': 30.2, 'ZPE': 43.3728, 'thermal correction': 2.6399, 'symbols': 'CNCHHHHH', 'magmoms': None, 'charges': None, 'positions': [[-0.03845 , -0.397326, 0.739421], [-0.03845 , 0.875189, 0. ], [-0.03845 , -0.397326, -0.739421], [ 0.903052, 1.268239, 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]]}, 'NCCN': { 'description': "Cyanogen (NCCN). D*h symm.", 'name': "NCCN (cyanogen)", 'database': 'G2-2', 'enthalpy': 73.3, 'ZPE': 10.2315, 'thermal correction': 2.9336, 'symbols': 'NCCN', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.875875], [ 0. , 0. , 0.690573], [ 0. , 0. , -0.690573], [ 0. , 0. , -1.875875]]}, 'C2H6NH': { 'description': "Dimethylamine, (CH3)2NH, Cs symm.", 'name': "(CH_3)_2NH (dimethylamine)", 'database': 'G2-2', 'enthalpy': -4.4, 'ZPE': 57.0287, 'thermal correction': 3.3760, 'symbols': 'CNCHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[-0.02753 , -0.224702, 1.20488 ], [-0.02753 , 0.59247 , 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. ], [ 0.791501, -0.962742, -1.248506], [ 0.039598, 0.421182, -2.083405], [-0.97222 , -0.772987, -1.26175 ]]}, 'CH3CH2NH2': { 'description': "Trans-Ethylamine (CH3-CH2-NH2), Cs symm.", 'name': "CH_3CH_2NH_2 (trans ethylamine)", 'database': 'G2-2', 'enthalpy': -11.3, 'ZPE': 57.2420, 'thermal correction': 3.3678, 'symbols': 'CCNHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 1.210014, -0.353598, 0. ], [ 0. , 0.575951, 0. ], [-1.305351, -0.087478, 0. ], [ 2.14931 , 0.208498, 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]]}, 'H2CCO': { 'description': "Ketene (H2C=C=O), C2v symm.", 'name': "CH_2CO (ketene)", 'database': 'G2-2', 'enthalpy': -11.4, 'ZPE': 19.5984, 'thermal correction': 2.8075, 'symbols': 'CCHHO', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , -1.21934 ], [ 0. , 0. , 0.09892 ], [ 0. , 0.938847, -1.753224], [ 0. , -0.938847, -1.753224], [ 0. , 0. , 1.27862 ]]}, 'CH2OCH2': { 'description': "Oxirane (cyclic CH2-O-CH2 ring), C2v symm.", 'name': "C_2H_4O (oxirane)", 'database': 'G2-2', 'enthalpy': -12.6, 'ZPE': 35.4204, 'thermal correction': 2.5816, 'symbols': 'COCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.73158 , -0.375674], [ 0. , 0. , 0.86095 ], [ 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]]}, 'CH3CHO': { 'description': "Acetaldehyde (CH3CHO), Cs symm.", 'name': "CH_3CHO (acetaldehyde)", 'database': 'G2-2', 'enthalpy': -39.7, 'ZPE': 34.2288, 'thermal correction': 3.0428, 'symbols': 'OCHCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 1.218055, 0.36124 , 0. ], [ 0. , 0.464133, 0. ], [-0.477241, 1.465295, 0. ], [-0.948102, -0.700138, 0. ], [-0.385946, -1.634236, 0. ], [-1.596321, -0.652475, 0.880946], [-1.596321, -0.652475, -0.880946]]}, 'OCHCHO': { 'description': "Glyoxal (O=CH-CH=O). Trans, C2h symm.", 'name': "HCOCOH (glyoxal)", 'database': 'G2-2', 'enthalpy': -50.7, 'ZPE': 22.8426, 'thermal correction': 3.2518, 'symbols': 'CCOHOH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.75643 , 0. ], [ 0. , -0.75643 , 0. ], [ 1.04609 , 1.389916, 0. ], [-0.99994 , 1.228191, 0. ], [-1.04609 , -1.389916, 0. ], [ 0.99994 , -1.228191, 0. ]]}, 'CH3CH2OH': { 'description': "Ethanol (trans, CH3CH2OH), Cs symm.", 'name': "CH_3CH_2OH (ethanol)", 'database': 'G2-2', 'enthalpy': -56.2, 'ZPE': 49.3072, 'thermal correction': 3.3252, 'symbols': 'CCOHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 1.168181, -0.400382, 0. ], [ 0. , 0.559462, 0. ], [-1.190083, -0.227669, 0. ], [-1.946623, 0.381525, 0. ], [ 0.042557, 1.207508, 0.886933], [ 0.042557, 1.207508, -0.886933], [ 2.115891, 0.1448 , 0. ], [ 1.128599, -1.037234, 0.885881], [ 1.128599, -1.037234, -0.885881]]}, 'CH3OCH3': { 'description': "DimethylEther (CH3-O-CH3), C2v symm.", 'name': "CH_3OCH_3 (dimethylether)", 'database': 'G2-2', 'enthalpy': -44.0, 'ZPE': 49.1911, 'thermal correction': 3.3139, 'symbols': 'COCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.165725, -0.19995 ], [ 0. , 0. , 0.60011 ], [ 0. , -1.165725, -0.19995 ], [ 0. , 2.017769, 0.480203], [ 0.891784, 1.21432 , -0.840474], [-0.891784, 1.21432 , -0.840474], [ 0. , -2.017769, 0.480203], [-0.891784, -1.21432 , -0.840474], [ 0.891784, -1.21432 , -0.840474]]}, 'CH2SCH2': { 'description': "Thiooxirane (cyclic CH2-S-CH2 ring), C2v symm.", 'name': "C_2H_4S (thiirane)", 'database': 'G2-2', 'enthalpy': 19.6, 'ZPE': 33.9483, 'thermal correction': 2.7290, 'symbols': 'CSCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , -0.739719, -0.792334], [ 0. , 0. , 0.863474], [ 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]]}, 'C2H6SO': { 'description': "Dimethylsulfoxide (CH3)2SO, Cs symm.", 'name': "(CH_3)_2SO (dimethyl sulfoxide)", 'database': 'G2-2', 'enthalpy': -36.2, 'ZPE': 48.8479, 'thermal correction': 4.1905, 'symbols': 'SOCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 2.00000000e-06, 2.31838000e-01, -4.38643000e-01], [ 2.00000000e-05, 1.50074200e+00, 3.79819000e-01], [ 1.33952800e+00, -8.09022000e-01, 1.80717000e-01], [ -1.33954800e+00, -8.08992000e-01, 1.80718000e-01], [ 1.25583500e+00, -8.96385000e-01, 1.26682500e+00], [ -2.27940400e+00, -3.13924000e-01, -6.86740000e-02], [ 1.30440700e+00, -1.79332700e+00, -2.92589000e-01], [ 2.27939500e+00, -3.13974000e-01, -6.86740000e-02], [ -1.30444700e+00, -1.79329800e+00, -2.92587000e-01], [ -1.25585700e+00, -8.96355000e-01, 1.26682600e+00]]}, 'CH3CH2SH': { 'description': "ThioEthanol (CH3-CH2-SH), Cs symm.", 'name': "C_2H_5SH (ethanethiol)", 'database': 'G2-2', 'enthalpy': -11.1, 'ZPE': 46.1583, 'thermal correction': 3.5900, 'symbols': 'CCSHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 1.514343, 0.679412, 0. ], [ 0. , 0.826412, 0. ], [-0.756068, -0.831284, 0. ], [-2.035346, -0.427738, 0. ], [-0.32497 , 1.376482, 0.885793], [-0.32497 , 1.376482, -0.885793], [ 1.986503, 1.665082, 0. ], [ 1.854904, 0.137645, 0.885494], [ 1.854904, 0.137645, -0.885494]]}, 'CH3SCH3': { 'description': "Dimethyl ThioEther (CH3-S-CH3), C2v symm.", 'name': "CH_3SCH_3 (dimethyl sulfide)", 'database': 'G2-2', 'enthalpy': -8.9, 'ZPE': 46.6760, 'thermal correction': 3.6929, 'symbols': 'CSCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 1.366668, -0.513713], [ 0. , 0. , 0.664273], [ 0. , -1.366668, -0.513713], [ 0. , 2.296687, 0.057284], [ 0.891644, 1.34568 , -1.144596], [-0.891644, 1.34568 , -1.144596], [ 0. , -2.296687, 0.057284], [-0.891644, -1.34568 , -1.144596], [ 0.891644, -1.34568 , -1.144596]]}, 'H2CCHF': { 'description': "Vinyl fluoride (H2C=CHF), Cs symm.", 'name': "CH_2=CHF (vinyl fluoride)", 'database': 'G2-2', 'enthalpy': -33.2, 'ZPE': 27.2785, 'thermal correction': 2.7039, 'symbols': 'CCFHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.437714, 0. ], [ 1.191923, -0.145087, 0. ], [-1.148929, -0.278332, 0. ], [-0.186445, 1.505778, 0. ], [ 1.291348, -1.222833, 0. ], [ 2.083924, 0.466279, 0. ]]}, 'CH3CH2Cl': { 'description': "Ethyl chloride (CH3-CH2-Cl), Cs symm.", 'name': "C_2H_5Cl (ethyl chloride)", 'database': 'G2-2', 'enthalpy': -26.8, 'ZPE': 41.0686, 'thermal correction': 3.1488, 'symbols': 'CCClHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.807636, 0. ], [ 1.505827, 0.647832, 0. ], [-0.823553, -0.77997 , 0. ], [-0.344979, 1.341649, 0.885248], [-0.344979, 1.341649, -0.885248], [ 1.976903, 1.634877, 0. ], [ 1.839246, 0.10425 , 0.885398], [ 1.839246, 0.10425 , -0.885398]]}, 'H2CCHCl': { 'description': "Vinyl chloride, H2C=CHCl, Cs symm.", 'name': "CH_2=CHCl (vinyl chloride)", 'database': 'G2-2', 'enthalpy': 8.9, 'ZPE': 26.3554, 'thermal correction': 2.8269, 'symbols': 'CCClHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.756016, 0. ], [ 1.303223, 1.028507, 0. ], [-0.631555, -0.85498 , 0. ], [-0.771098, 1.516963, 0. ], [ 2.056095, 0.249427, 0. ], [ 1.632096, 2.061125, 0. ]]}, 'H2CCHCN': { 'description': "CyanoEthylene (H2C=CHCN), Cs symm.", 'name': "CH_2=CHCN (acrylonitrile)", 'database': 'G2-2', 'enthalpy': 43.2, 'ZPE': 31.4081, 'thermal correction': 3.2034, 'symbols': 'CCCHHHN', 'magmoms': None, 'charges': None, 'positions': [[-0.161594, -1.638625, 0. ], [ 0.584957, -0.524961, 0. ], [ 0. , 0.782253, 0. ], [-1.245203, -1.598169, 0. ], [ 0.305973, -2.616405, 0. ], [ 1.669863, -0.572107, 0. ], [-0.467259, 1.867811, 0. ]]}, 'CH3COCH3': { 'description': "Acetone (CH3-CO-CH3), C2v symm.", 'name': "CH_3COCH_3 (acetone)", 'database': 'G2-2', 'enthalpy': -51.9, 'ZPE': 51.5587, 'thermal correction': 3.9878, 'symbols': 'OCCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.405591], [ 0. , 0. , 0.17906 ], [ 0. , 1.28549 , -0.616342], [ 0. , -1.28549 , -0.616342], [ 0. , 2.134917, 0.066535], [ 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]]}, 'CH3COOH': { 'description': "Acetic Acid (CH3COOH), Single bonds trans, Cs symm.", 'name': "CH_3COOH (acetic acid)", 'database': 'G2-2', 'enthalpy': -103.4, 'ZPE': 38.1670, 'thermal correction': 3.4770, 'symbols': 'COOHCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.15456 , 0. ], [ 0.166384, 1.360084, 0. ], [-1.236449, -0.415036, 0. ], [-1.867646, 0.333582, 0. ], [ 1.073776, -0.892748, 0. ], [ 2.048189, -0.408135, 0. ], [ 0.968661, -1.528353, 0.881747], [ 0.968661, -1.528353, -0.881747]]}, 'CH3COF': { 'description': "Acetyl fluoride (CH3COF), HCCO cis, Cs symm.", 'name': "CH_3COF (acetyl fluoride)", 'database': 'G2-2', 'enthalpy': -105.7, 'ZPE': 30.2742, 'thermal correction': 3.3126, 'symbols': 'COFCHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.186396, 0. ], [ 0.126651, 1.377199, 0. ], [-1.24395 , -0.382745, 0. ], [ 1.049454, -0.876224, 0. ], [ 2.035883, -0.417099, 0. ], [ 0.924869, -1.508407, 0.881549], [ 0.924869, -1.508407, -0.881549]]}, 'CH3COCl': { 'description': "Acetyl,Chloride (CH3COCl), HCCO cis, Cs symm.", 'name': "CH_3COCl (acetyl chloride)", 'database': 'G2-2', 'enthalpy': -58.0, 'ZPE': 29.1855, 'thermal correction': 3.5235, 'symbols': 'CCClOHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0.523878, 0. ], [ 1.486075, 0.716377, 0. ], [-0.452286, -1.217999, 0. ], [-0.845539, 1.37494 , 0. ], [ 1.701027, 1.784793, 0. ], [ 1.917847, 0.240067, 0.882679], [ 1.917847, 0.240067, -0.882679]]}, 'C3H7Cl': { 'description': "Propyl chloride (CH3CH2CH2Cl), Cs symm.", 'name': "CH_3CH_2CH_2Cl (propyl chloride)", 'database': 'G2-2', 'enthalpy': -31.5, 'ZPE': 58.6696, 'thermal correction': 3.9885, 'symbols': 'CCCHHHClHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.892629, -0.642344, 0. ], [ 2.365587, -0.245168, 0. ], [ 0. , 0.582921, 0. ], [ 0.663731, -1.252117, 0.879201], [ 0.663731, -1.252117, -0.879201], [ 3.005476, -1.130924, 0. ], [-1.73281 , 0.139743, 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 ]]}, 'C2H6CHOH': { 'description': "Isopropyl alcohol, (CH3)2CH-OH, Gauche isomer, C1 symm.", 'name': "(CH_3)_2CHOH (isopropanol)", 'database': 'G2-2', 'enthalpy': -65.2, 'ZPE': 66.5612, 'thermal correction': 4.0732, 'symbols': 'OCHHCCHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 2.71910000e-02, 1.36369100e+00, -1.67516000e-01], [ -9.26000000e-04, 3.64590000e-02, 3.70128000e-01], [ 8.59465000e-01, 1.77564700e+00, 1.21307000e-01], [ 7.37100000e-03, 8.21450000e-02, 1.47050600e+00], [ -1.31327500e+00, -5.63514000e-01, -8.89790000e-02], [ 1.20072100e+00, -7.64480000e-01, -1.04920000e-01], [ -1.33400500e+00, -6.07253000e-01, -1.18100900e+00], [ 1.20284300e+00, -8.07817000e-01, -1.19718900e+00], [ -2.14781200e+00, 5.49930000e-02, 2.47676000e-01], [ 2.13646200e+00, -2.99324000e-01, 2.23164000e-01], [ -1.43870900e+00, -1.57427500e+00, 3.08340000e-01], [ 1.17773600e+00, -1.78443600e+00, 2.89967000e-01]]}, 'CH3CH2OCH3': { 'description': "Methyl ethyl ether (CH3-CH2-O-CH3), Trans, Cs symm.", 'name': "C_2H_5OCH_3 (methyl ethyl ether)", 'database': 'G2-2', 'enthalpy': -51.7, 'ZPE': 66.6936, 'thermal correction': 4.1058, 'symbols': 'OCCCHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.006429, -0.712741, 0. ], [ 0. , 0.705845, 0. ], [ 1.324518, -1.226029, 0. ], [-1.442169, 1.160325, 0. ], [ 0.530962, 1.086484, 0.886881], [ 0.530962, 1.086484, -0.886881], [ 1.241648, -2.313325, 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. ]]}, 'C3H9N': { 'description': "Trimethyl Amine, (CH3)3N, C3v symm.", 'name': "(CH_3)_3N (trimethylamine)", 'database': 'G2-2', 'enthalpy': -5.7, 'ZPE': 74.1584, 'thermal correction': 4.0631, 'symbols': 'NCCCHHHHHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.395846], [ 0. , 1.378021, -0.065175], [ 1.193401, -0.689011, -0.065175], [-1.193401, -0.689011, -0.065175], [ 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]]}, 'C4H4O': { 'description': "Furan (cyclic C4H4O), C2v symm.", 'name': "C_4H_4O (furan)", 'database': 'G2-2', 'enthalpy': -8.3, 'ZPE': 43.2116, 'thermal correction': 2.9480, 'symbols': 'OCCCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.163339], [ 0. , 1.0947 , 0.348039], [ 0. , -1.0947 , 0.348039], [ 0. , 0.7132 , -0.962161], [ 0. , -0.7132 , -0.962161], [ 0. , 2.049359, 0.851113], [ 0. , -2.049359, 0.851113], [ 0. , 1.370828, -1.819738], [ 0. , -1.370828, -1.819738]]}, 'C4H4S': { 'description': "Thiophene (cyclic C4H4S), C2v symm.", 'name': "C_4H_4S (thiophene)", 'database': 'G2-2', 'enthalpy': 27.5, 'ZPE': 41.2029, 'thermal correction': 3.1702, 'symbols': 'SCCCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0.00000000e+00, 0.00000000e+00, 1.18975300e+00], [ 0.00000000e+00, 1.23387600e+00, -1.47400000e-03], [ 0.00000000e+00, -1.23387600e+00, -1.47400000e-03], [ 0.00000000e+00, 7.09173000e-01, -1.27232200e+00], [ 0.00000000e+00, -7.09173000e-01, -1.27232200e+00], [ 0.00000000e+00, 2.27534300e+00, 2.91984000e-01], [ 0.00000000e+00, -2.27534300e+00, 2.91984000e-01], [ 0.00000000e+00, 1.32193400e+00, -2.16723100e+00], [ 0.00000000e+00, -1.32193400e+00, -2.16723100e+00]]}, 'C4H4NH': { 'description': "Pyrrole (Planar cyclic C4H4NH), C2v symm.", 'name': "C_4H_5N (pyrrole)", 'database': 'G2-2', 'enthalpy': 25.9, 'ZPE': 50.9688, 'thermal correction': 3.1156, 'symbols': 'HNCCCCHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 2.129296], [ 0. , 0. , 1.118684], [ 0. , 1.124516, 0.333565], [ 0. , -1.124516, 0.333565], [ 0. , 0.708407, -0.983807], [ 0. , -0.708407, -0.983807], [ 0. , 2.112872, 0.770496], [ 0. , -2.112872, 0.770496], [ 0. , 1.357252, -1.849085], [ 0. , -1.357252, -1.849085]]}, 'C5H5N': { 'description': "Pyridine (cyclic C5H5N), C2v symm.", 'name': "C_5H_5N (pyridine)", 'database': 'G2-2', 'enthalpy': 33.6, 'ZPE': 54.8230, 'thermal correction': 3.3007, 'symbols': 'NCCCCCHHHHH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 1.424672], [ 0. , 0. , -1.386178], [ 0. , 1.144277, 0.720306], [ 0. , -1.144277, 0.720306], [ 0. , -1.196404, -0.672917], [ 0. , 1.196404, -0.672917], [ 0. , 0. , -2.473052], [ 0. , 2.060723, 1.307477], [ 0. , -2.060723, 1.307477], [ 0. , -2.155293, -1.183103], [ 0. , 2.155293, -1.183103]]}, 'H2': { 'description': "H2. D*h symm.", 'name': "H_2", 'database': 'G2-2', 'enthalpy': 0.0, 'ZPE': 6.2908, 'thermal correction': 2.0739, 'ionization energy': 15.43, 'symbols': 'HH', 'magmoms': None, 'charges': None, 'positions': [[ 0. , 0. , 0.368583], [ 0. , 0. , -0.368583]]}, 'SH': { 'description': "SH radical, C*v symm.", 'name': "HS", 'database': 'G2-2', 'enthalpy': 34.2, 'ZPE': 3.7625, 'thermal correction': 2.0739, 'symbols': 'SH', 'magmoms': [ 1., 0.], 'charges': None, 'positions': [[ 0. , 0. , 0.079083], [ 0. , 0. , -1.26533 ]]}, 'CCH': { 'description': "CCH radical, C*v symm.", 'name': "CCH", 'database': 'G2-2', 'enthalpy': 135.1, 'ZPE': 7.8533, 'thermal correction': 2.7830, 'symbols': 'CCH', 'magmoms': [ 0., 1., 0.], 'charges': None, 'positions': [[ 0. , 0. , -0.462628], [ 0. , 0. , 0.717162], [ 0. , 0. , -1.527198]]}, 'C2H3': { 'description': "C2H3 radical, Cs symm, 2-A'.", 'name': "C_2H_3 (2A')", 'database': 'G2-2', 'enthalpy': 71.6, 'ZPE': 22.5747, 'thermal correction': 2.5483, 'symbols': 'CCHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'charges': None, 'positions': [[ 0.049798, -0.576272, 0. ], [ 0.049798, 0.710988, 0. ], [-0.87675 , -1.151844, 0. ], [ 0.969183, -1.154639, 0. ], [-0.690013, 1.498185, 0. ]]}, 'CH3CO': { 'description': "CH3CO radical, HCCO cis, Cs symm, 2-A'.", 'name': "CH_3CO (2A')", 'database': 'G2-2', 'enthalpy': -2.4, 'ZPE': 26.6070, 'thermal correction': 3.0842, 'symbols': 'CCHHHO', 'magmoms': [ 0.1, 0.6, 0. , 0. , 0. , 0.3], 'charges': None, 'positions': [[-0.978291, -0.647814, 0. ], [ 0. , 0.506283, 0. ], [-0.455551, -1.607837, 0. ], [-1.617626, -0.563271, 0.881061], [-1.617626, -0.563271, -0.881061], [ 1.195069, 0.447945, 0. ]]}, 'H2COH': { 'description': "H2COH radical, C1 symm.", 'name': "H_2COH (2A)", 'database': 'G2-2', 'enthalpy': -4.1, 'ZPE': 23.1294, 'thermal correction': 2.6726, 'symbols': 'COHHH', 'magmoms': [ 0.7, 0.3, 0. , 0. , 0. ], 'charges': None, '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]]}, 'CH3O': { 'description': "CH3O radical, Cs symm, 2-A'.", 'name': "CH_3O CS (2A')", 'database': 'G2-2', 'enthalpy': 4.1, 'ZPE': 22.4215, 'thermal correction': 2.4969, 'symbols': 'COHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'charges': None, 'positions': [[-0.008618, -0.586475, 0. ], [-0.008618, 0.799541, 0. ], [ 1.055363, -0.868756, 0. ], [-0.467358, -1.004363, 0.903279], [-0.467358, -1.004363, -0.903279]]}, 'CH3CH2O': { 'description': "CH3CH2O radical, Cs symm, 2-A''.", 'name': "CH_3CH_2O (2A'')", 'database': 'G2-2', 'enthalpy': -3.7, 'ZPE': 39.4440, 'thermal correction': 3.0158, 'symbols': 'CCOHHHHH', 'magmoms': [ 0., 0., 1., 0., 0., 0., 0., 0.], 'charges': None, 'positions': [[ 1.00475700e+00, -5.68263000e-01, 0.00000000e+00], [ 0.00000000e+00, 5.88691000e-01, 0.00000000e+00], [ -1.26006200e+00, 7.29000000e-04, 0.00000000e+00], [ 1.46956000e-01, 1.20468100e+00, 8.96529000e-01], [ 1.46956000e-01, 1.20468100e+00, -8.96529000e-01], [ 2.01936300e+00, -1.64100000e-01, 0.00000000e+00], [ 8.69340000e-01, -1.18683200e+00, 8.88071000e-01], [ 8.69340000e-01, -1.18683200e+00, -8.88071000e-01]]}, 'CH3S': { 'description': "CH3S radical, Cs symm, 2-A'.", 'name': "CH_3S (2A')", 'database': 'G2-2', 'enthalpy': 29.8, 'ZPE': 21.9415, 'thermal correction': 2.6054, 'symbols': 'CSHHH', 'magmoms': [ 0., 1., 0., 0., 0.], 'charges': None, 'positions': [[-0.003856, 1.106222, 0. ], [-0.003856, -0.692579, 0. ], [ 1.043269, 1.427057, 0. ], [-0.479217, 1.508437, 0.895197], [-0.479217, 1.508437, -0.895197]]}, 'C2H5': { 'description': "C2H5 radical, Staggered, Cs symm, 2-A'.", 'name': "C_2H_5 (2A')", 'database': 'G2-2', 'enthalpy': 28.9, 'ZPE': 36.5675, 'thermal correction': 3.0942, 'symbols': 'CCHHHHH', 'magmoms': [ 0., 1., 0., 0., 0., 0., 0.], 'charges': None, 'positions': [[-0.014359, -0.694617, 0. ], [-0.014359, 0.794473, 0. ], [ 1.006101, -1.104042, 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]]}, 'C3H7': { 'description': "(CH3)2CH radical, Cs symm, 2-A'.", 'name': "(CH_3)_2CH (2A')", 'database': 'G2-2', 'enthalpy': 21.5, 'ZPE': 54.2928, 'thermal correction': 3.8435, 'symbols': 'CCCHHHHHHH', 'magmoms': [ 1., 0., 0., 0., 0., 0., 0., 0., 0., 0.], 'charges': None, 'positions': [[ 0.014223, 0.54385 , 0. ], [ 0.014223, -0.199742, 1.291572], [ 0.014223, -0.199742, -1.291572], [-0.32289 , 1.575329, 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]]}, 'C3H9C': { 'description': "t-Butyl radical, (CH3)3C, C3v symm.", 'name': "(CH_3)_3C (t-butyl radical)", 'database': 'G2-2', 'enthalpy': 12.3, 'ZPE': 71.7833, 'thermal correction': 4.6662, 'symbols': 'CCCCHHHHHHHHH', 'magmoms': [1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.], 'charges': None, 'positions': [[ 0. , 0. , 0.191929], [ 0. , 1.478187, -0.020866], [ 1.280147, -0.739093, -0.020866], [-1.280147, -0.739093, -0.020866], [ 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]]}, 'NO2': { 'description': "NO2 radical, C2v symm, 2-A1.", 'name': "NO_2", 'database': 'G2-2', 'enthalpy': 7.9, 'ZPE': 5.4631, 'thermal correction': 2.4366, 'symbols': 'NOO', 'magmoms': [ 1., 0., 0.], 'charges': None, 'positions': [[ 0. , 0. , 0.332273], [ 0. , 1.118122, -0.14537 ], [ 0. , -1.118122, -0.14537 ]]}, } # all constituent atoms atoms_g22 = [] for f in data.keys(): s = Atoms(symbols=data[f]['symbols'], positions=data[f]['positions']) for a in s: atoms_g22.append(a.symbol) # unique atoms atoms_g22 = list(set(atoms_g22)) # add remaining atoms from G2_1 from ase.data.g2_1 import data as data1 for a in atoms_g22: if not a in data.keys(): data[a] = data1[a]