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 B2PLYP/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.056    
C24H12 Coronene 39.047 42.499 -3.452
(CH3)3CC(CH3)3 tetramethylbutane 12.445 15.610 -3.164
C10H22 Decane 16.193 19.100 -2.906
C10H8 naphthalene 14.537 17.400 -2.863
CSe2 Carbon diselenide 8.441 11.269 -2.829
C9H20 Nonane 14.563 17.370 -2.807
AsCl3 Arsenous trichloride 8.571 11.370 -2.800
HCCCl Chloroacetylene 3.664 6.070 -2.406
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.051 8.401 -2.350
C6H4Cl2 1,3-dichlorobenzene 11.425 13.729 -2.304
C6H12 hex-1-ene 9.481 11.650 -2.169
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.859 8.000 -2.142
Cl2 Chlorine diatomic 2.706 4.610 -1.904
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.654 6.499 -1.846
P Phosphorus atom 1.789 3.630 -1.841
CHCCH2CH3 1-Butyne 5.569 7.410 -1.841
CH3CH2SH ethanethiol 5.552 7.380 -1.828
CH3CH2CH2CN Butanenitrile 6.572 8.400 -1.828
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.678 6.499 -1.821
CH2ClCH2OH 2-Chloroethanol 5.114 6.880 -1.766
H2Se Hydrogen selenide 3.014 4.770 -1.756
NH2CH2CH2CH3 1-Propanamine 5.959 7.700 -1.740
C5H8O Cyclopentanone 7.525 9.250 -1.724
C4H2 Diacetylene 5.180 6.811 -1.631
C3H4N2 1H-Imidazole 5.470 7.090 -1.620
C4H10O 1-Butanol 7.020 8.570 -1.550
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.526 8.049 -1.523
CH3CH2COOH Propanoic Acid 5.442 6.960 -1.519
SiH4 Silane 3.286 4.777 -1.491
C4H8O2 Ethyl acetate 7.136 8.620 -1.484
H2S Hydrogen sulfide 2.174 3.631 -1.457
HCl Hydrogen chloride 1.264 2.515 -1.250
SeF6 Selenium hexafluoride 4.077 5.320 -1.243
C2H4 Ethylene 2.948 4.188 -1.240
C2N2 Cyanogen 3.814 5.015 -1.201
N2H4 Hydrazine 2.264 3.460 -1.196
PH3 Phosphine 3.042 4.237 -1.194
O3 Ozone 1.910 3.079 -1.169
CHONH2 formamide 2.962 4.080 -1.117
CHONH2 formamide 2.962 4.080 -1.117
C3H8 Propane 4.965 5.921 -0.957
CH3NH2 methyl amine 2.833 3.754 -0.920
NO2 Nitrogen dioxide 1.994 2.910 -0.916
CH3OH Methyl alcohol 2.337 3.210 -0.873
NH3 Ammonia 1.248 2.103 -0.855
N2O Nitrous oxide 2.171 2.998 -0.827
C2H6 Ethane 3.415 4.226 -0.811
H2O Water 0.781 1.501 -0.720
CH3F Methyl fluoride 1.910 2.540 -0.630
CO2 Carbon dioxide 1.892 2.507 -0.615
CH4 Methane 1.857 2.448 -0.591
NO Nitric oxide 1.131 1.698 -0.567
O2 Oxygen diatomic 1.025 1.562 -0.537
CO Carbon monoxide 1.420 1.953 -0.533
N2 Nitrogen diatomic 1.264 1.710 -0.446
H2 Hydrogen diatomic 0.367 0.787 -0.420
F2 Fluorine diatomic 0.784 1.160 -0.377
HF Hydrogen fluoride 0.424 0.800 -0.376
H2+ Hydrogen cation 0.315 0.469 -0.154
C10H8 Azulene 16.073 15.520 0.553