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Comparison of polarizabilities for PBEPBEultrafine/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.728    
CH2CHCHCH2 1,3-Butadiene 8.205 8.881 -0.675
CSe2 Carbon diselenide 10.968 11.269 -0.301
NO2 Nitrogen dioxide 2.864 2.910 -0.047
N2O Nitrous oxide 2.966 2.998 -0.032
H2+ Hydrogen cation 0.452 0.469 -0.017
C3H6 Cyclopropane 5.642 5.640 0.002
Ne Neon atom 0.390 0.381 0.009
HCN Hydrogen cyanide 2.613 2.593 0.020
Cl2 Chlorine diatomic 4.645 4.610 0.035
O2 Oxygen diatomic 1.598 1.562 0.037
H2CO Formaldehyde 2.811 2.770 0.042
H2O Water 1.548 1.501 0.047
C2H4 Ethylene 4.245 4.188 0.057
H2 Hydrogen diatomic 0.853 0.787 0.065
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.076
HF Hydrogen fluoride 0.882 0.800 0.082
NO Nitric oxide 1.785 1.698 0.087
F2 Fluorine diatomic 1.255 1.160 0.095
N2 Nitrogen diatomic 1.816 1.710 0.106
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.608 6.499 0.109
SO2 Sulfur dioxide 4.010 3.882 0.127
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.638 6.499 0.139
C2N2 Cyanogen 5.154 5.015 0.139
CO2 Carbon dioxide 2.648 2.507 0.141
HCl Hydrogen chloride 2.656 2.515 0.141
CH3F Methyl fluoride 2.695 2.540 0.155
CH3OH Methyl alcohol 3.372 3.210 0.163
BF3 Borane, trifluoro- 2.583 2.420 0.163
H2S Hydrogen sulfide 3.797 3.631 0.167
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.178
SiH4 Silane 5.006 4.777 0.229
C2H6 Ethane 4.456 4.226 0.230
C2H6 Ethane 4.478 4.226 0.252
C5H8O Cyclopentanone 9.503 9.250 0.253
CH2CHCH3 Propene 6.265 5.990 0.276
CH3CH2COOH Propanoic Acid 7.262 6.960 0.302
CH3NH2 methyl amine 4.097 3.754 0.343
AsCl3 Arsenous trichloride 11.715 11.370 0.345
CH3CH2SH ethanethiol 7.725 7.380 0.346
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.395 8.049 0.346
CHONH2 formamide 4.472 4.080 0.392
CHONH2 formamide 4.472 4.080 0.393
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.812 8.401 0.412
CH2ClCH2OH 2-Chloroethanol 7.301 6.880 0.421
PBr3 Phosphorus tribromide 14.896 14.380 0.516
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.528 8.000 0.528
C4H10O 1-Butanol 9.130 8.570 0.561
C6H12 hex-1-ene 12.232 11.650 0.581
C4H8O2 Ethyl acetate 9.284 8.620 0.664
C4H2 Diacetylene 7.686 6.811 0.876
C6H4Cl2 1,3-dichlorobenzene 15.332 13.729 1.603
C10H8 Azulene 19.894 15.520 4.374