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Comparison of polarizabilities for PBEPBEultrafine/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.818    
CSe2 Carbon diselenide 8.351 11.269 -2.918
(CH3)3CC(CH3)3 tetramethylbutane 13.076 15.610 -2.534
AsCl3 Arsenous trichloride 8.870 11.370 -2.500
C9H20 Nonane 15.343 17.370 -2.028
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.388 8.401 -2.013
Cl2 Chlorine diatomic 2.700 4.610 -1.910
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.101 8.000 -1.899
C6H4Cl2 1,3-dichlorobenzene 11.968 13.729 -1.761
C6H12 hex-1-ene 9.982 11.650 -1.668
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.873 6.499 -1.626
CH3CH2SH ethanethiol 5.777 7.380 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.906 6.499 -1.594
CH2ClCH2OH 2-Chloroethanol 5.346 6.880 -1.535
H2S Hydrogen sulfide 2.228 3.631 -1.403
C5H8O Cyclopentanone 7.869 9.250 -1.381
C4H2 Diacetylene 5.504 6.811 -1.306
C2H2 Acetylene 2.218 3.487 -1.268
SiH4 Silane 3.535 4.777 -1.243
HCl Hydrogen chloride 1.289 2.515 -1.226
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.843 8.049 -1.207
CH2CHCH3 Propene 4.837 5.990 -1.153
C2H4 Ethylene 3.042 4.188 -1.146
C3H6 Cyclopropane 4.538 5.640 -1.102
C4H8O2 Ethyl acetate 7.531 8.620 -1.088
C2N2 Cyanogen 3.997 5.015 -1.018
SO2 Sulfur dioxide 2.962 3.882 -0.921
NO2 Nitrogen dioxide 2.004 2.910 -0.907
SeF6 Selenium hexafluoride 4.418 5.320 -0.902
N2O Nitrous oxide 2.171 2.998 -0.827
NH3 Ammonia 1.312 2.103 -0.790
CH3NH2 methyl amine 2.970 3.754 -0.783
H2CO Formaldehyde 2.034 2.770 -0.736
C2H6 Ethane 3.541 4.226 -0.685
H2O Water 0.818 1.501 -0.683
BF3 Borane, trifluoro- 1.795 2.420 -0.625
CO2 Carbon dioxide 1.908 2.507 -0.599
NO Nitric oxide 1.142 1.698 -0.556
CH3F Methyl fluoride 2.001 2.540 -0.539
CH4 Methane 1.914 2.448 -0.534
O2 Oxygen diatomic 1.034 1.562 -0.528
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.287 1.710 -0.423
H2 Hydrogen diatomic 0.379 0.787 -0.409
F2 Fluorine diatomic 0.778 1.160 -0.383
HF Hydrogen fluoride 0.440 0.800 -0.360
H2+ Hydrogen cation 0.314 0.469 -0.155
C10H8 Azulene 16.489 15.520 0.969