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/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.421    
AsCl3 Arsenous trichloride 8.874 11.370 -2.496
CSe2 Carbon diselenide 8.924 11.269 -2.345
(CH3)3CC(CH3)3 tetramethylbutane 13.393 15.610 -2.216
HCCCl Chloroacetylene 3.879 6.070 -2.191
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.219 8.401 -2.182
C10H8 naphthalene 15.426 17.400 -1.974
Cl2 Chlorine diatomic 2.641 4.610 -1.969
P Phosphorus atom 1.689 3.630 -1.941
C10H22 Decane 17.232 19.100 -1.867
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.134 8.000 -1.866
C9H20 Nonane 15.505 17.370 -1.866
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.807 6.499 -1.692
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.833 6.499 -1.666
C6H4Cl2 1,3-dichlorobenzene 12.076 13.729 -1.654
C24H12 Coronene 40.910 42.499 -1.589
H2Se Hydrogen selenide 3.182 4.770 -1.588
CH2ClCH2OH 2-Chloroethanol 5.332 6.880 -1.548
C6H12 hex-1-ene 10.142 11.650 -1.508
CH3CH2CH2CN Butanenitrile 6.924 8.400 -1.476
CHCCH2CH3 1-Butyne 5.976 7.410 -1.434
CH3CH2SH ethanethiol 5.961 7.380 -1.419
H2S Hydrogen sulfide 2.233 3.631 -1.398
NH2CH2CH2CH3 1-Propanamine 6.369 7.700 -1.331
C5H8O Cyclopentanone 7.965 9.250 -1.284
C3H4N2 1H-Imidazole 5.833 7.090 -1.257
CH3CH2COOH Propanoic Acid 5.707 6.960 -1.253
O3 Ozone 1.829 3.079 -1.250
HCl Hydrogen chloride 1.271 2.515 -1.243
C4H2 Diacetylene 5.617 6.811 -1.193
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.896 8.049 -1.154
C4H10O 1-Butanol 7.428 8.570 -1.142
C4H8O2 Ethyl acetate 7.486 8.620 -1.133
N2H4 Hydrazine 2.350 3.460 -1.110
SiH4 Silane 3.679 4.777 -1.098
SeF6 Selenium hexafluoride 4.223 5.320 -1.097
C2N2 Cyanogen 3.953 5.015 -1.062
C2H4 Ethylene 3.189 4.188 -0.999
CHONH2 formamide 3.110 4.080 -0.970
CHONH2 formamide 3.110 4.080 -0.970
NO2 Nitrogen dioxide 1.967 2.910 -0.944
PH3 Phosphine 3.394 4.237 -0.843
N2O Nitrous oxide 2.166 2.998 -0.832
CH3OH Methyl alcohol 2.395 3.210 -0.815
CH3NH2 methyl amine 2.962 3.754 -0.791
NH3 Ammonia 1.315 2.103 -0.788
H2O Water 0.784 1.501 -0.717
CH3F Methyl fluoride 1.901 2.540 -0.639
C3H8 Propane 5.313 5.921 -0.609
O2 Oxygen diatomic 0.958 1.562 -0.604
CO2 Carbon dioxide 1.903 2.507 -0.604
C2H6 Ethane 3.631 4.226 -0.595
NO Nitric oxide 1.109 1.698 -0.589
F2 Fluorine diatomic 0.657 1.160 -0.504
CH4 Methane 1.949 2.448 -0.499
CO Carbon monoxide 1.510 1.953 -0.443
HF Hydrogen fluoride 0.361 0.800 -0.439
N2 Nitrogen diatomic 1.274 1.710 -0.436
C10H8 Azulene 17.016 15.520 1.496