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Comparison of polarizabilities for PBEPBEultrafine/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.631    
CH2CHCHCH2 1,3-Butadiene 8.297 8.881 -0.584
CSe2 Carbon diselenide 10.754 11.269 -0.516
Cl2 Chlorine diatomic 4.435 4.610 -0.175
NO2 Nitrogen dioxide 2.804 2.910 -0.106
N2O Nitrous oxide 2.936 2.998 -0.062
O2 Oxygen diatomic 1.520 1.562 -0.042
HCl Hydrogen chloride 2.492 2.515 -0.023
H2+ Hydrogen cation 0.455 0.469 -0.015
H2O Water 1.492 1.501 -0.009
F2 Fluorine diatomic 1.160 1.160 -0.000
HCN Hydrogen cyanide 2.593 2.593 -0.000
H2CO Formaldehyde 2.775 2.770 0.006
HF Hydrogen fluoride 0.813 0.800 0.013
H2S Hydrogen sulfide 3.647 3.631 0.016
NO Nitric oxide 1.719 1.698 0.021
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.540 6.499 0.040
C3H6 Cyclopropane 5.683 5.640 0.043
C2H2 Acetylene 3.532 3.487 0.045
CO Carbon monoxide 2.001 1.953 0.048
H2 Hydrogen diatomic 0.840 0.787 0.052
C2H4 Ethylene 4.258 4.188 0.070
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.570 6.499 0.070
CO2 Carbon dioxide 2.601 2.507 0.093
N2 Nitrogen diatomic 1.807 1.710 0.097
NH3 Ammonia 2.228 2.103 0.125
CH3F Methyl fluoride 2.672 2.540 0.132
BF3 Borane, trifluoro- 2.565 2.420 0.145
C2N2 Cyanogen 5.162 5.015 0.147
CH3OH Methyl alcohol 3.359 3.210 0.149
SO2 Sulfur dioxide 4.054 3.882 0.172
CH4 Methane 2.629 2.448 0.180
AsCl3 Arsenous trichloride 11.557 11.370 0.186
PBr3 Phosphorus tribromide 14.599 14.380 0.219
C2H6 Ethane 4.485 4.226 0.259
SiH4 Silane 5.046 4.777 0.268
C2H6 Ethane 4.502 4.226 0.276
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.709 8.401 0.309
C5H8O Cyclopentanone 9.571 9.250 0.321
CH2CHCH3 Propene 6.319 5.990 0.329
CH3CH2SH ethanethiol 7.709 7.380 0.329
CH3CH2COOH Propanoic Acid 7.290 6.960 0.330
CH3NH2 methyl amine 4.086 3.754 0.333
CH2ClCH2OH 2-Chloroethanol 7.235 6.880 0.355
CHONH2 formamide 4.448 4.080 0.369
CHONH2 formamide 4.448 4.080 0.369
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.460 8.049 0.411
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.411 8.000 0.411
C4H10O 1-Butanol 9.176 8.570 0.607
C6H12 hex-1-ene 12.343 11.650 0.693
C4H8O2 Ethyl acetate 9.347 8.620 0.727
C4H2 Diacetylene 7.708 6.811 0.897
C6H4Cl2 1,3-dichlorobenzene 15.311 13.729 1.581
C10H8 Azulene 20.126 15.520 4.606