return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for TPSSh/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.087    
CSe2 Carbon diselenide 7.248 11.269 -4.021
(CH3)3CC(CH3)3 tetramethylbutane 12.532 15.610 -3.078
C10H8 naphthalene 14.495 17.400 -2.905
C10H22 Decane 16.275 19.100 -2.825
C9H20 Nonane 14.631 17.370 -2.739
AsCl3 Arsenous trichloride 8.721 11.370 -2.650
HCCCl Chloroacetylene 3.425 6.070 -2.645
C6H4Cl2 1,3-dichlorobenzene 11.241 13.729 -2.488
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.918 8.401 -2.483
H2Se Hydrogen selenide 2.417 4.770 -2.353
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.700 8.000 -2.300
C6H12 hex-1-ene 9.533 11.650 -2.117
BeH2 beryllium dihydride 2.248 4.340 -2.092
Cl2 Chlorine diatomic 2.531 4.610 -2.079
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.536 6.499 -1.963
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.538 6.499 -1.962
CHCCH2CH3 1-Butyne 5.543 7.410 -1.867
CH2ClCH2OH 2-Chloroethanol 5.032 6.880 -1.849
P Phosphorus atom 1.804 3.630 -1.826
CH3CH2CH2CN Butanenitrile 6.602 8.400 -1.798
CH3CH2SH ethanethiol 5.587 7.380 -1.793
NH2CH2CH2CH3 1-Propanamine 5.916 7.700 -1.783
C5H8O Cyclopentanone 7.547 9.250 -1.702
C3H4N2 1H-Imidazole 5.420 7.090 -1.670
C4H2 Diacetylene 5.148 6.811 -1.663
H2S Hydrogen sulfide 2.087 3.631 -1.543
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.551 8.049 -1.498
C4H8O2 Ethyl acetate 7.193 8.620 -1.427
SiH4 Silane 3.388 4.777 -1.390
N2H4 Hydrazine 2.074 3.460 -1.386
O3 Ozone 1.874 3.079 -1.205
C2N2 Cyanogen 3.840 5.015 -1.174
PH3 Phosphine 3.097 4.237 -1.140
NH3 Ammonia 1.030 2.103 -1.072
CH3NH2 methyl amine 2.733 3.754 -1.020
NO2 Nitrogen dioxide 1.902 2.910 -1.008
SeF6 Selenium hexafluoride 4.344 5.320 -0.976
C3H8 Propane 4.957 5.921 -0.965
N2O Nitrous oxide 2.074 2.998 -0.923
CH3OH Methyl alcohol 2.288 3.210 -0.922
HCN Hydrogen cyanide 1.705 2.593 -0.888
C2H6 Ethane 3.389 4.226 -0.838
H2O Water 0.686 1.501 -0.815
CH3F Methyl fluoride 1.800 2.540 -0.740
NO Nitric oxide 1.052 1.698 -0.646
CH4 Methane 1.813 2.448 -0.635
O2 Oxygen diatomic 0.932 1.562 -0.630
F2 Fluorine diatomic 0.594 1.160 -0.566
CO Carbon monoxide 1.390 1.953 -0.563
HF Hydrogen fluoride 0.294 0.800 -0.506
N2 Nitrogen diatomic 1.212 1.710 -0.498
Ne Neon atom 0.035 0.381 -0.346
C10H8 Azulene 15.943 15.520 0.423