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III.G.11.

Comparison of polarizabilities for B3PW91/6-311G**

species name calculated experimental difference
NaLi lithium sodium 34.335 39.999 -5.665
CCl4 Carbon tetrachloride 7.625 10.002 -2.378
Li Lithium atom 22.133 24.330 -2.197
CFCl3 Trichloromonofluoromethane 6.074 7.931 -1.857
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
CH3Br methyl bromide 3.852 5.610 -1.758
CF3Cl Methane, chlorotrifluoro- 3.154 4.740 -1.587
CH3SCH3 Dimethyl sulfide 5.997 7.550 -1.553
C6H5F Fluorobenzene 8.730 10.200 -1.470
C5H5N Pyridine 8.033 9.493 -1.460
Cl Chlorine atom 0.721 2.180 -1.459
CH3Cl Methyl chloride 3.098 4.416 -1.318
H2S Hydrogen sulfide 2.326 3.631 -1.304
CH2F2 Methane, difluoro- 1.938 3.200 -1.262
HCl Hydrogen chloride 1.322 2.515 -1.193
Ar Argon atom 0.521 1.664 -1.143
C2H2 Acetylene 2.463 3.487 -1.024
NO2 Nitrogen dioxide 1.952 2.910 -0.958
CH3OCH3 Dimethyl ether 4.244 5.160 -0.916
CF4 Carbon tetrafluoride 1.911 2.824 -0.913
C2H4 Ethylene 3.287 4.188 -0.900
CH3CH2OH Ethanol 4.231 5.112 -0.881
N2O Nitrous oxide 2.131 2.998 -0.867
C3H6 Cyclopropane 4.789 5.640 -0.851
C6H14 Hexane 10.637 11.447 -0.810
HCOOH Formic acid 2.533 3.319 -0.786
CH2CCH2 allene 4.955 5.690 -0.735
H2CO Formaldehyde 2.042 2.770 -0.728
B Boron atom 2.328 3.030 -0.702
NH3 Ammonia 1.404 2.103 -0.698
C5H12 Pentane 8.896 9.579 -0.683
CH3NH2 methyl amine 3.074 3.754 -0.679
O2 Oxygen diatomic 0.893 1.562 -0.669
CH3COCH3 Acetone 5.441 6.096 -0.655
C Carbon atom 1.110 1.760 -0.650
CO2 Carbon dioxide 1.865 2.507 -0.642
H2O Water 0.867 1.501 -0.634
N Nitrogen atom 0.490 1.100 -0.610
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.973 1.562 -0.589
CH3OH Methyl alcohol 2.492 3.081 -0.589
CH3OH Methyl alcohol 2.492 3.081 -0.589
NO Nitric oxide 1.111 1.698 -0.587
CH3F Methyl fluoride 1.968 2.540 -0.572
CH3CH2CH2CH3 Butane 7.116 7.688 -0.572
C2H6 Ethane 3.669 4.226 -0.557
CH3CH2CH2CH3 Butane 7.174 7.688 -0.514
O Oxygen atom 0.290 0.802 -0.512
N Nitrogen atom 0.605 1.100 -0.495
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.807 4.278 -0.471
C3H8 Propane 5.460 5.921 -0.462
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.286 1.710 -0.424
N2 Nitrogen diatomic 1.286 1.710 -0.424
N(CH3)3 Trimethylamine 6.652 7.076 -0.424
CH4 Methane 2.028 2.448 -0.420
F Fluorine atom 0.151 0.557 -0.406
SO2 Sulfur dioxide 2.852 3.219 -0.367
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
CO Carbon monoxide 1.656 1.953 -0.297
H2+ Hydrogen cation 0.333 0.469 -0.137
Na Sodium atom 24.098 24.110 -0.011
Be Beryllium atom 6.276 5.600 0.676
Be Beryllium atom 6.276 5.600 0.676