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Comparison of polarizabilities for PBEPBE/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.397    
PBr3 Phosphorus tribromide 11.800 14.380 -2.580
AsCl3 Arsenous trichloride 9.019 11.370 -2.351
CSe2 Carbon diselenide 9.000 11.269 -2.269
Cl2 Chlorine diatomic 2.713 4.610 -1.897
CH2CHCHCH2 1,3-Butadiene 7.415 8.881 -1.465
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.107 8.401 -1.293
H2S Hydrogen sulfide 2.375 3.631 -1.256
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.822 8.000 -1.178
HCl Hydrogen chloride 1.372 2.515 -1.143
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.422 6.499 -1.077
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.463 6.499 -1.036
CH2ClCH2OH 2-Chloroethanol 6.001 6.880 -0.879
CH3CH2SH ethanethiol 6.512 7.380 -0.868
(CH3)3CC(CH3)3 tetramethylbutane 14.844 15.610 -0.765
C2H2 Acetylene 2.729 3.487 -0.758
SO2 Sulfur dioxide 3.222 3.882 -0.661
NO2 Nitrogen dioxide 2.297 2.910 -0.613
SiH4 Silane 4.169 4.777 -0.608
C2N2 Cyanogen 4.418 5.015 -0.597
C16H10 Pyrene 29.165 29.720 -0.555
C2H4 Ethylene 3.635 4.188 -0.553
N2O Nitrous oxide 2.452 2.998 -0.546
NH3 Ammonia 1.556 2.103 -0.546
H2O Water 0.992 1.501 -0.509
HCN Hydrogen cyanide 2.098 2.593 -0.495
H2CO Formaldehyde 2.320 2.770 -0.449
CH3CH2COOH Propanoic Acid 6.532 6.960 -0.429
CH3OH Methyl alcohol 2.785 3.210 -0.425
O2 Oxygen diatomic 1.153 1.562 -0.409
SeF6 Selenium hexafluoride 4.915 5.320 -0.404
C5H8O Cyclopentanone 8.851 9.250 -0.399
NO Nitric oxide 1.313 1.698 -0.385
CHONH2 formamide 3.695 4.080 -0.384
CHONH2 formamide 3.696 4.080 -0.384
BF3 Borane, trifluoro- 2.049 2.420 -0.371
CH3NH2 methyl amine 3.396 3.754 -0.357
C3H6 Cyclopropane 5.284 5.640 -0.356
CO2 Carbon dioxide 2.157 2.507 -0.351
F2 Fluorine diatomic 0.810 1.160 -0.350
CH2CHCH3 Propene 5.646 5.990 -0.344
C4H2 Diacetylene 6.471 6.811 -0.340
H2 Hydrogen diatomic 0.449 0.787 -0.339
CH3F Methyl fluoride 2.214 2.540 -0.326
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.723 8.049 -0.326
HF Hydrogen fluoride 0.496 0.800 -0.305
C6H15N triethylamine 13.084 13.380 -0.295
C2H6 Ethane 3.950 4.226 -0.276
C6H12 hex-1-ene 11.379 11.650 -0.271
C6H4Cl2 1,3-dichlorobenzene 13.462 13.729 -0.268
CH4 Methane 2.198 2.448 -0.250
N2 Nitrogen diatomic 1.477 1.710 -0.233
CO Carbon monoxide 1.734 1.953 -0.219
C4H10O 1-Butanol 8.366 8.570 -0.204
C2H6 Ethane 4.046 4.226 -0.180
C9H20 Nonane 17.218 17.370 -0.152
H2+ Hydrogen cation 0.332 0.469 -0.137
C4H8O2 Ethyl acetate 8.509 8.620 -0.111
C3H7ONO Propyl nitrite 8.490 8.500 -0.009
C3H7OC3H7 di-n-propyl ether 12.224 12.219 0.004
CO Carbon monoxide 1.992 1.953 0.039
C3H7OC3H7 di-n-propyl ether 12.326 12.219 0.106
C10H8 Azulene 18.660 15.520 3.140