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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.553    
CSe2 Carbon diselenide 9.400 11.269 -1.870
P Phosphorus atom 2.222 3.630 -1.408
HCCCl Chloroacetylene 4.667 6.070 -1.403
Cl2 Chlorine diatomic 3.216 4.610 -1.394
AsCl3 Arsenous trichloride 10.089 11.370 -1.282
H2Se Hydrogen selenide 3.601 4.770 -1.169
H2S Hydrogen sulfide 2.686 3.631 -0.945
SiH4 Silane 3.871 4.777 -0.906
HCl Hydrogen chloride 1.614 2.515 -0.900
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.678 6.499 -0.821
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.732 6.499 -0.768
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.238 8.000 -0.762
(CH3)3CC(CH3)3 tetramethylbutane 14.866 15.610 -0.744
PH3 Phosphine 3.553 4.237 -0.683
CH2ClCH2OH 2-Chloroethanol 6.254 6.880 -0.626
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.782 8.401 -0.618
CH3CH2SH ethanethiol 6.801 7.380 -0.578
C2H2 Acetylene 2.927 3.487 -0.560
CH3CH2CH2CN Butanenitrile 7.853 8.400 -0.547
O3 Ozone 2.568 3.079 -0.512
CHCCH2CH3 1-Butyne 6.953 7.410 -0.457
C2H4 Ethylene 3.736 4.188 -0.452
C3H6 Cyclopropane 5.191 5.640 -0.449
N2H4 Hydrazine 3.035 3.460 -0.425
NH2CH2CH2CH3 1-Propanamine 7.277 7.700 -0.422
H2 Hydrogen diatomic 0.379 0.787 -0.409
NH3 Ammonia 1.694 2.103 -0.409
H2O Water 1.095 1.501 -0.406
H2CO Formaldehyde 2.371 2.770 -0.399
C9H20 Nonane 16.997 17.370 -0.373
C2N2 Cyanogen 4.655 5.015 -0.360
CH4 Methane 2.088 2.448 -0.360
N2O Nitrous oxide 2.652 2.998 -0.346
NO2 Nitrogen dioxide 2.581 2.910 -0.329
C2H6 Ethane 3.898 4.226 -0.328
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3F Methyl fluoride 2.248 2.540 -0.292
CH2CHCH3 Propene 5.746 5.990 -0.243
O2 Oxygen diatomic 1.331 1.562 -0.231
C5H8O Cyclopentanone 9.027 9.250 -0.223
SO2 Sulfur dioxide 3.665 3.882 -0.217
C10H22 Decane 18.890 19.100 -0.209
NO Nitric oxide 1.489 1.698 -0.209
CO2 Carbon dioxide 2.311 2.507 -0.197
HF Hydrogen fluoride 0.606 0.800 -0.194
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.865 8.049 -0.184
C6H12 hex-1-ene 11.493 11.650 -0.157
H2+ Hydrogen cation 0.314 0.469 -0.155
BF3 Borane, trifluoro- 2.268 2.420 -0.152
C3H8 Propane 5.776 5.921 -0.146
F2 Fluorine diatomic 1.034 1.160 -0.126
CO Carbon monoxide 1.837 1.953 -0.116
N2 Nitrogen diatomic 1.603 1.710 -0.107
Ne Neon atom 0.279 0.381 -0.102
C4H2 Diacetylene 6.739 6.811 -0.071
C4H8O2 Ethyl acetate 8.602 8.620 -0.018
C3H4N2 1H-Imidazole 7.128 7.090 0.038
SeF6 Selenium hexafluoride 5.584 5.320 0.264
C6H4Cl2 1,3-dichlorobenzene 14.167 13.729 0.437
C10H8 naphthalene 17.848 17.400 0.448
C10H8 Azulene 19.433 15.520 3.913