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Comparison of polarizabilities for B3LYPultrafine/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.862    
BeH2 beryllium dihydride 3.069 4.340 -1.271
CH2CHCHCH2 1,3-Butadiene 8.073 8.881 -0.808
CSe2 Carbon diselenide 10.673 11.269 -0.597
HCCCl Chloroacetylene 5.484 6.070 -0.586
O3 Ozone 2.684 3.079 -0.396
H2Se Hydrogen selenide 4.497 4.770 -0.273
Cl2 Chlorine diatomic 4.399 4.610 -0.211
CH3CH2CH2CN Butanenitrile 8.200 8.400 -0.200
NO2 Nitrogen dioxide 2.713 2.910 -0.197
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.306 6.499 -0.193
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.329 6.499 -0.171
N2O Nitrous oxide 2.849 2.998 -0.148
PBr3 Phosphorus tribromide 14.239 14.380 -0.141
C3H6 Cyclopropane 5.512 5.640 -0.128
O2 Oxygen diatomic 1.437 1.562 -0.125
H2CO Formaldehyde 2.651 2.770 -0.118
H2O Water 1.404 1.501 -0.097
AsCl3 Arsenous trichloride 11.282 11.370 -0.088
C5H8O Cyclopentanone 9.164 9.250 -0.086
HCl Hydrogen chloride 2.436 2.515 -0.079
O2 Oxygen diatomic 1.484 1.562 -0.078
HCN Hydrogen cyanide 2.519 2.593 -0.074
H2S Hydrogen sulfide 3.559 3.631 -0.071
NO Nitric oxide 1.651 1.698 -0.047
C2N2 Cyanogen 4.968 5.015 -0.047
NH2CH2CH2CH3 1-Propanamine 7.655 7.700 -0.045
BF3 Borane, trifluoro- 2.382 2.420 -0.038
HF Hydrogen fluoride 0.765 0.800 -0.035
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.367 8.401 -0.034
F2 Fluorine diatomic 1.133 1.160 -0.027
CH3CH2COOH Propanoic Acid 6.934 6.960 -0.027
C2H2 Acetylene 3.461 3.487 -0.026
CO Carbon monoxide 1.928 1.953 -0.025
H2+ Hydrogen cation 0.449 0.469 -0.021
CO2 Carbon dioxide 2.498 2.507 -0.009
C2H4 Ethylene 4.180 4.188 -0.007
CH3OH Methyl alcohol 3.209 3.210 -0.001
SO2 Sulfur dioxide 3.883 3.882 0.000
NH3 Ammonia 2.117 2.103 0.014
N2H4 Hydrazine 3.475 3.460 0.015
CH3F Methyl fluoride 2.556 2.540 0.016
H2 Hydrogen diatomic 0.814 0.787 0.027
CHCCH2CH3 1-Butyne 7.447 7.410 0.037
N2 Nitrogen diatomic 1.754 1.710 0.044
SiH4 Silane 4.831 4.777 0.053
CH3CH2SH ethanethiol 7.460 7.380 0.080
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.135 8.049 0.086
CHONH2 formamide 4.173 4.080 0.093
CHONH2 formamide 4.173 4.080 0.094
CH2ClCH2OH 2-Chloroethanol 6.977 6.880 0.097
CH4 Methane 2.547 2.448 0.099
C2H6 Ethane 4.344 4.226 0.118
C2H6 Ethane 4.358 4.226 0.131
P Phosphorus atom 3.771 3.630 0.141
CH2CHCH3 Propene 6.137 5.990 0.147
CH3NH2 methyl amine 3.912 3.754 0.159
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.174 8.000 0.173
C4H10O 1-Butanol 8.777 8.570 0.208
C6H12 hex-1-ene 11.887 11.650 0.236
C3H4N2 1H-Imidazole 7.354 7.090 0.264
C4H8O2 Ethyl acetate 8.899 8.620 0.279
C3H8 Propane 6.211 5.921 0.290
PH3 Phosphine 4.578 4.237 0.342
C10H22 Decane 19.542 19.100 0.442
C4H2 Diacetylene 7.451 6.811 0.640
C10H8 naphthalene 18.081 17.400 0.681
C6H4Cl2 1,3-dichlorobenzene 14.863 13.729 1.134
C10H8 Azulene 19.765 15.520 4.245