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 TPSSh/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.547    
CSe2 Carbon diselenide 10.712 11.269 -0.557
NO2 Nitrogen dioxide 2.763 2.910 -0.148
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.357 6.499 -0.143
C5H8O Cyclopentanone 9.122 9.250 -0.128
N2O Nitrous oxide 2.872 2.998 -0.126
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.374 6.499 -0.125
AsCl3 Arsenous trichloride 11.257 11.370 -0.113
SiH4 Silane 4.691 4.777 -0.087
Cl2 Chlorine diatomic 4.531 4.610 -0.079
HCN Hydrogen cyanide 2.530 2.593 -0.063
H2O Water 1.467 1.501 -0.034
C2N2 Cyanogen 4.980 5.015 -0.034
H2+ Hydrogen cation 0.442 0.469 -0.027
H2 Hydrogen diatomic 0.778 0.787 -0.010
CO Carbon monoxide 1.948 1.953 -0.005
Ne Neon atom 0.377 0.381 -0.004
O2 Oxygen diatomic 1.559 1.562 -0.003
CH3OH Methyl alcohol 3.220 3.210 0.010
NO Nitric oxide 1.711 1.698 0.012
H2S Hydrogen sulfide 3.654 3.631 0.024
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.081 8.049 0.031
CH3F Methyl fluoride 2.573 2.540 0.033
CH3CH2SH ethanethiol 7.414 7.380 0.035
HF Hydrogen fluoride 0.838 0.800 0.038
N2 Nitrogen diatomic 1.755 1.710 0.045
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.460 8.401 0.059
NH3 Ammonia 2.163 2.103 0.060
F2 Fluorine diatomic 1.224 1.160 0.064
CH4 Methane 2.513 2.448 0.065
SeF6 Selenium hexafluoride 5.419 5.320 0.099
C6H12 hex-1-ene 11.763 11.650 0.113
CH2ClCH2OH 2-Chloroethanol 7.024 6.880 0.144
CH3NH2 methyl amine 3.912 3.754 0.159
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.223 8.000 0.223
C4H8O2 Ethyl acetate 8.866 8.620 0.246
C4H2 Diacetylene 7.423 6.811 0.613
C6H4Cl2 1,3-dichlorobenzene 14.837 13.729 1.108
C10H8 Azulene 19.421 15.520 3.901