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Comparison of polarizabilities for B3LYPultrafine/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.159    
CSe2 Carbon diselenide 8.293 11.269 -2.977
(CH3)3CC(CH3)3 tetramethylbutane 12.673 15.610 -2.937
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
C10H8 naphthalene 14.754 17.400 -2.646
C10H22 Decane 16.513 19.100 -2.586
C9H20 Nonane 14.848 17.370 -2.523
HCCCl Chloroacetylene 3.726 6.070 -2.343
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.170 8.401 -2.231
C6H4Cl2 1,3-dichlorobenzene 11.612 13.729 -2.117
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.970 8.000 -2.030
C6H12 hex-1-ene 9.682 11.650 -1.968
Cl2 Chlorine diatomic 2.730 4.610 -1.880
P Phosphorus atom 1.793 3.630 -1.837
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.734 6.499 -1.766
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.764 6.499 -1.735
CH3CH2SH ethanethiol 5.651 7.380 -1.729
H2Se Hydrogen selenide 3.046 4.770 -1.724
CHCCH2CH3 1-Butyne 5.690 7.410 -1.720
CH3CH2CH2CN Butanenitrile 6.684 8.400 -1.716
CH2ClCH2OH 2-Chloroethanol 5.204 6.880 -1.676
NH2CH2CH2CH3 1-Propanamine 6.067 7.700 -1.632
C5H8O Cyclopentanone 7.623 9.250 -1.626
C3H4N2 1H-Imidazole 5.533 7.090 -1.557
C4H2 Diacetylene 5.313 6.811 -1.497
H2S Hydrogen sulfide 2.201 3.631 -1.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.632 8.049 -1.417
SiH4 Silane 3.378 4.777 -1.399
C4H8O2 Ethyl acetate 7.235 8.620 -1.385
C2H2 Acetylene 2.181 3.487 -1.306
CH2CHCH3 Propene 4.723 5.990 -1.266
HCl Hydrogen chloride 1.280 2.515 -1.235
C3H6 Cyclopropane 4.447 5.640 -1.193
C2H4 Ethylene 2.997 4.188 -1.191
SeF6 Selenium hexafluoride 4.152 5.320 -1.168
N2H4 Hydrazine 2.301 3.460 -1.159
C2N2 Cyanogen 3.859 5.015 -1.155
PH3 Phosphine 3.092 4.237 -1.145
O3 Ozone 1.945 3.079 -1.134
SO2 Sulfur dioxide 2.872 3.882 -1.011
NO2 Nitrogen dioxide 1.982 2.910 -0.928
C3H8 Propane 5.046 5.921 -0.876
CH3NH2 methyl amine 2.881 3.754 -0.873
N2O Nitrous oxide 2.126 2.998 -0.872
NH3 Ammonia 1.270 2.103 -0.832
H2CO Formaldehyde 1.964 2.770 -0.805
C2H6 Ethane 3.464 4.226 -0.762
BF3 Borane, trifluoro- 1.688 2.420 -0.732
H2O Water 0.794 1.501 -0.707
CO2 Carbon dioxide 1.850 2.507 -0.657
CH3F Methyl fluoride 1.936 2.540 -0.604
NO Nitric oxide 1.126 1.698 -0.573
CH4 Methane 1.879 2.448 -0.569
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
N2 Nitrogen diatomic 1.265 1.710 -0.445
H2 Hydrogen diatomic 0.372 0.787 -0.416
F2 Fluorine diatomic 0.781 1.160 -0.379
HF Hydrogen fluoride 0.429 0.800 -0.371
Ne Neon atom 0.182 0.381 -0.199
H2+ Hydrogen cation 0.314 0.469 -0.155
C10H8 Azulene 16.174 15.520 0.654