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III.G.11.

Comparison of polarizabilities for PBEPBE/aug-cc-pVTZ

species name calculated experimental difference
CH2F2 Methane, difluoro- 2.842 3.200 -0.358
NO2 Nitrogen dioxide 2.864 2.910 -0.047
N2O Nitrous oxide 2.966 2.998 -0.032
C3H6 Cyclopropane 5.643 5.640 0.003
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 4.246 4.188 0.058
CH3Br methyl bromide 5.670 5.610 0.060
HD Deuterium hydride 0.853 0.791 0.062
H2 Hydrogen diatomic 0.853 0.787 0.065
D2 Deuterium diatomic 0.853 0.783 0.069
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.077
NO Nitric oxide 1.785 1.698 0.087
N2 Nitrogen diatomic 1.816 1.710 0.106
CH3Cl Methyl chloride 4.550 4.416 0.135
HCl Hydrogen chloride 2.655 2.515 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
CH3SCH3 Dimethyl sulfide 7.701 7.550 0.151
CH3F Methyl fluoride 2.696 2.540 0.156
H2S Hydrogen sulfide 3.796 3.631 0.166
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.177
CH3CH2OH Ethanol 5.305 5.112 0.193
CH3OCH3 Dimethyl ether 5.383 5.160 0.223
C2H6 Ethane 4.456 4.226 0.230
C2H6 Ethane 4.478 4.226 0.252
HCOOH Formic acid 3.578 3.319 0.258
CH3OH Methyl alcohol 3.372 3.081 0.292
CH3OH Methyl alcohol 3.373 3.081 0.292
CH3NH2 methyl amine 4.097 3.754 0.343
C3H8 Propane 6.395 5.921 0.473
CH2CCH2 allene 6.253 5.690 0.563
CH3CHO Acetaldehyde 4.846 4.278 0.568
CF2Cl2 difluorodichloromethane 6.960 6.370 0.590
CH3COCH3 Acetone 6.687 6.096 0.591
CH3CH2CH2CH3 Butane 8.330 7.688 0.642
CH3NHCH3 Dimethylamine 6.113 5.447 0.666
CO Carbon monoxide 2.690 1.953 0.737
SO2 Sulfur dioxide 4.010 3.219 0.792
N(CH3)3 Trimethylamine 8.225 7.076 1.150