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III.G.11.

Comparison of polarizabilities for LSDA/6-311G*

species name calculated experimental difference
NaLi lithium sodium 31.098 39.999 -8.901
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
CH3Br methyl bromide 3.838 5.610 -1.772
CFCl3 Trichloromonofluoromethane 6.261 7.931 -1.670
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
CF3Cl Methane, chlorotrifluoro- 3.252 4.740 -1.489
CH3SCH3 Dimethyl sulfide 6.097 7.550 -1.453
C6H5F Fluorobenzene 8.802 10.200 -1.398
C5H5N Pyridine 8.097 9.493 -1.396
H2S Hydrogen sulfide 2.319 3.631 -1.312
CH3Cl Methyl chloride 3.120 4.416 -1.296
HCl Hydrogen chloride 1.306 2.515 -1.209
CH2F2 Methane, difluoro- 1.995 3.200 -1.205
C2H2 Acetylene 2.444 3.487 -1.043
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C2H4 Ethylene 3.283 4.188 -0.905
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
N2O Nitrous oxide 2.152 2.998 -0.846
C3H6 Cyclopropane 4.841 5.640 -0.799
CH3OCH3 Dimethyl ether 4.380 5.160 -0.779
CH3CH2OH Ethanol 4.344 5.112 -0.768
NH3 Ammonia 1.363 2.103 -0.740
CH2CCH2 allene 4.977 5.690 -0.713
HCOOH Formic acid 2.620 3.319 -0.699
H2O Water 0.813 1.501 -0.688
H2CO Formaldehyde 2.099 2.770 -0.671
CH3NH2 methyl amine 3.108 3.754 -0.645
O2 Oxygen diatomic 0.951 1.562 -0.611
CO2 Carbon dioxide 1.903 2.507 -0.604
NO Nitric oxide 1.114 1.698 -0.584
CH3OH Methyl alcohol 2.523 3.081 -0.557
CH3OH Methyl alcohol 2.524 3.081 -0.557
C6H14 Hexane 10.909 11.447 -0.538
CH3F Methyl fluoride 2.005 2.540 -0.534
C2H6 Ethane 3.712 4.226 -0.514
CH3COCH3 Acetone 5.613 6.096 -0.483
C5H12 Pentane 9.120 9.579 -0.459
CH3NHCH3 Dimethylamine 5.000 5.447 -0.448
C2H6 Ethane 3.797 4.226 -0.429
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CH4 Methane 2.038 2.448 -0.410
CH3CH2CH2CH3 Butane 7.291 7.688 -0.397
CH3CH2CH2CH3 Butane 7.350 7.688 -0.337
C3H8 Propane 5.585 5.921 -0.336
CH3CHO Acetaldehyde 3.957 4.278 -0.321
SO2 Sulfur dioxide 2.902 3.219 -0.317
N(CH3)3 Trimethylamine 6.903 7.076 -0.172
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667