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Comparison of polarizabilities for B3LYP/aug-cc-pVQZ

Units are Å3
Change units.
species name calculated experimental difference
CH3CH2CH2CH3 Butane 7.884 8.020 -0.136
NO2 Nitrogen dioxide 2.790 2.910 -0.121
N2O Nitrous oxide 2.888 2.998 -0.110
Si2H6 disilane 9.321 9.410 -0.089
H2CO Formaldehyde 2.687 2.770 -0.083
C2N2 Cyanogen 4.958 5.015 -0.056
HCN Hydrogen cyanide 2.541 2.593 -0.052
SiH4 Silane 4.737 4.777 -0.041
C2H4 Ethylene 4.156 4.188 -0.032
H2O Water 1.471 1.501 -0.030
CH3Br methyl bromide 5.580 5.610 -0.030
H2+ Hydrogen cation 0.447 0.469 -0.023
H2Se Hydrogen selenide 4.751 4.770 -0.019
BF3 Borane, trifluoro- 2.411 2.420 -0.009
O2 Oxygen diatomic 1.557 1.562 -0.004
CH3OH Methyl alcohol 3.209 3.210 -0.001
CO Carbon monoxide 1.958 1.953 0.005
C2H2 Acetylene 3.497 3.487 0.010
O2 Oxygen diatomic 1.583 1.562 0.021
HD Deuterium hydride 0.820 0.791 0.029
CH3F Methyl fluoride 2.571 2.540 0.031
H2 Hydrogen diatomic 0.820 0.787 0.033
D2 Deuterium diatomic 0.820 0.783 0.037
NO Nitric oxide 1.736 1.698 0.038
N2H4 Hydrazine 3.499 3.460 0.039
HBr hydrogen bromide 3.656 3.616 0.041
CO2 Carbon dioxide 2.558 2.507 0.050
HF Hydrogen fluoride 0.854 0.800 0.054
N2 Nitrogen diatomic 1.769 1.710 0.058
C2H6 Ethane 4.285 4.226 0.059
CH3Cl Methyl chloride 4.482 4.416 0.066
NH3 Ammonia 2.170 2.103 0.068
Cl2 Chlorine diatomic 4.679 4.610 0.069
CH4 Methane 2.522 2.448 0.073
C2H6 Ethane 4.303 4.226 0.077
GeF4 Germanium tetrafluoride 4.132 4.050 0.082
F2 Fluorine diatomic 1.259 1.160 0.099
H Hydrogen atom 0.774 0.667 0.107
H2S Hydrogen sulfide 3.753 3.631 0.122
CHONH2 formamide 4.204 4.080 0.124
CHONH2 formamide 4.204 4.080 0.125
HCl Hydrogen chloride 2.658 2.515 0.144
CH3NH2 methyl amine 3.907 3.754 0.153
PBr3 Phosphorus tribromide 14.557 14.380 0.178
CF3Br Bromotrifluoromethane 5.862 5.650 0.211
Br2 Bromine diatomic 6.807 6.431 0.376
PH3 Phosphine 4.620 4.237 0.384
CO Carbon monoxide 2.598 1.953 0.645
MgO magnesium oxide 7.921 1.750 6.171