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III.G.11.

Comparison of polarizabilities for TPSSh/6-31G*

species name calculated experimental difference
NaLi lithium sodium 34.593 39.999 -5.406
CCl4 Carbon tetrachloride 7.508 10.002 -2.495
C6H5F Fluorobenzene 8.238 10.200 -1.962
C5H5N Pyridine 7.538 9.493 -1.955
CH3SCH3 Dimethyl sulfide 5.655 7.550 -1.895
CFCl3 Trichloromonofluoromethane 6.102 7.931 -1.828
CF2Cl2 difluorodichloromethane 4.682 6.370 -1.689
CH3Br methyl bromide 3.959 5.610 -1.651
C6H14 Hexane 9.843 11.447 -1.605
H2S Hydrogen sulfide 2.166 3.631 -1.465
CF3Cl Methane, chlorotrifluoro- 3.309 4.740 -1.432
CH3Cl Methyl chloride 2.986 4.416 -1.430
C5H12 Pentane 8.211 9.579 -1.368
C2H2 Acetylene 2.165 3.487 -1.322
HCl Hydrogen chloride 1.254 2.515 -1.260
CH2F2 Methane, difluoro- 1.969 3.200 -1.231
C2H4 Ethylene 2.965 4.188 -1.222
C3H6 Cyclopropane 4.422 5.640 -1.218
CH3OCH3 Dimethyl ether 3.972 5.160 -1.188
CH3CH2OH Ethanol 3.956 5.112 -1.156
CH2CCH2 allene 4.543 5.690 -1.147
CH3CH2CH2CH3 Butane 6.550 7.688 -1.138
CH3CH2CH2CH3 Butane 6.601 7.688 -1.087
CH3COCH3 Acetone 5.087 6.096 -1.009
N(CH3)3 Trimethylamine 6.115 7.076 -0.961
CH3NHCH3 Dimethylamine 4.496 5.447 -0.951
C3H8 Propane 5.007 5.921 -0.914
NO2 Nitrogen dioxide 2.002 2.910 -0.908
CH3NH2 methyl amine 2.858 3.754 -0.896
HCOOH Formic acid 2.450 3.319 -0.869
C2H6 Ethane 3.361 4.226 -0.865
NH3 Ammonia 1.247 2.103 -0.856
N2O Nitrous oxide 2.151 2.998 -0.847
H2CO Formaldehyde 1.959 2.770 -0.811
C2H6 Ethane 3.432 4.226 -0.794
CF4 Carbon tetrafluoride 2.057 2.824 -0.767
CH3COCH3 Acetone 5.352 6.096 -0.744
CH3OH Methyl alcohol 2.354 3.081 -0.726
H2O Water 0.781 1.501 -0.720
CH3CHO Acetaldehyde 3.564 4.278 -0.714
CO2 Carbon dioxide 1.876 2.507 -0.631
CH3F Methyl fluoride 1.916 2.540 -0.623
CH4 Methane 1.849 2.448 -0.599
O2 Oxygen diatomic 0.978 1.562 -0.584
NO Nitric oxide 1.140 1.698 -0.558
CO Carbon monoxide 1.427 1.953 -0.526
O2 Oxygen diatomic 1.045 1.562 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
CO Carbon monoxide 1.610 1.953 -0.343
SO2 Sulfur dioxide 2.903 3.219 -0.316