return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for PBE1PBE/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.417    
CH2CHCHCH2 1,3-Butadiene 7.926 8.881 -0.955
CSe2 Carbon diselenide 10.550 11.269 -0.719
PBr3 Phosphorus tribromide 13.814 14.380 -0.566
AsCl3 Arsenous trichloride 10.946 11.370 -0.424
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.174 6.499 -0.325
Cl2 Chlorine diatomic 4.310 4.610 -0.300
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.202 6.499 -0.297
NO2 Nitrogen dioxide 2.666 2.910 -0.245
C5H8O Cyclopentanone 9.018 9.250 -0.232
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.173 8.401 -0.228
C3H6 Cyclopropane 5.428 5.640 -0.212
N2O Nitrous oxide 2.804 2.998 -0.194
H2CO Formaldehyde 2.609 2.770 -0.161
CH3CH2COOH Propanoic Acid 6.808 6.960 -0.152
O2 Oxygen diatomic 1.413 1.562 -0.149
H2O Water 1.368 1.501 -0.133
H2S Hydrogen sulfide 3.523 3.631 -0.108
C2N2 Cyanogen 4.907 5.015 -0.107
HCl Hydrogen chloride 2.408 2.515 -0.106
HCN Hydrogen cyanide 2.489 2.593 -0.104
O2 Oxygen diatomic 1.464 1.562 -0.098
BF3 Borane, trifluoro- 2.338 2.420 -0.082
SO2 Sulfur dioxide 3.802 3.882 -0.080
C2H2 Acetylene 3.417 3.487 -0.069
C2H4 Ethylene 4.119 4.188 -0.068
NO Nitric oxide 1.632 1.698 -0.067
CH3OH Methyl alcohol 3.149 3.210 -0.060
CH3CH2SH ethanethiol 7.320 7.380 -0.060
F2 Fluorine diatomic 1.106 1.160 -0.055
HF Hydrogen fluoride 0.746 0.800 -0.055
CH2ClCH2OH 2-Chloroethanol 6.827 6.880 -0.053
SeF6 Selenium hexafluoride 5.269 5.320 -0.051
CO2 Carbon dioxide 2.462 2.507 -0.046
CO Carbon monoxide 1.908 1.953 -0.045
NH3 Ammonia 2.070 2.103 -0.033
H2+ Hydrogen cation 0.441 0.469 -0.028
CH3F Methyl fluoride 2.516 2.540 -0.024
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.026 8.049 -0.023
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.992 8.000 -0.009
CHONH2 formamide 4.083 4.080 0.003
CHONH2 formamide 4.084 4.080 0.004
N2 Nitrogen diatomic 1.732 1.710 0.022
H2 Hydrogen diatomic 0.810 0.787 0.023
C2H6 Ethane 4.280 4.226 0.054
C3H7ONO Propyl nitrite 8.555 8.500 0.056
CH2CHCH3 Propene 6.049 5.990 0.060
SiH4 Silane 4.838 4.777 0.060
CH4 Methane 2.515 2.448 0.067
C4H10O 1-Butanol 8.637 8.570 0.068
C6H12 hex-1-ene 11.719 11.650 0.069
C2H6 Ethane 4.296 4.226 0.070
CH3NH2 methyl amine 3.841 3.754 0.088
C4H8O2 Ethyl acetate 8.740 8.620 0.120
C4H2 Diacetylene 7.351 6.811 0.540
C6H4Cl2 1,3-dichlorobenzene 14.594 13.729 0.865
C10H8 Azulene 19.451 15.520 3.931