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Comparison of polarizabilities for B3LYPultrafine/3-21G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.150    
CSe2 Carbon diselenide 7.038 11.269 -4.232
(CH3)3CC(CH3)3 tetramethylbutane 11.790 15.610 -3.820
C9H20 Nonane 13.891 17.370 -3.479
C6H4Cl2 1,3-dichlorobenzene 10.553 13.729 -3.176
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.524 8.401 -2.877
AsCl3 Arsenous trichloride 8.542 11.370 -2.829
C6H12 hex-1-ene 8.989 11.650 -2.661
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.436 8.000 -2.564
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.290 6.499 -2.209
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.309 6.499 -2.191
C5H8O Cyclopentanone 7.081 9.250 -2.169
CH3CH2SH ethanethiol 5.251 7.380 -2.129
Cl2 Chlorine diatomic 2.497 4.610 -2.113
C4H2 Diacetylene 4.712 6.811 -2.099
CH2ClCH2OH 2-Chloroethanol 4.783 6.880 -2.097
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.074 8.049 -1.976
C4H8O2 Ethyl acetate 6.690 8.620 -1.930
SeF6 Selenium hexafluoride 3.423 5.320 -1.897
H2S Hydrogen sulfide 1.933 3.631 -1.698
CH2CHCH3 Propene 4.325 5.990 -1.664
C2N2 Cyanogen 3.357 5.015 -1.657
C2H2 Acetylene 1.871 3.487 -1.616
HCl Hydrogen chloride 0.938 2.515 -1.577
C3H6 Cyclopropane 4.109 5.640 -1.531
SiH4 Silane 3.275 4.777 -1.503
C2H4 Ethylene 2.702 4.188 -1.485
NO2 Nitrogen dioxide 1.620 2.910 -1.290
N2O Nitrous oxide 1.749 2.998 -1.249
SO2 Sulfur dioxide 2.655 3.882 -1.227
CH3NH2 methyl amine 2.568 3.754 -1.186
NH3 Ammonia 0.976 2.103 -1.127
H2CO Formaldehyde 1.699 2.770 -1.071
BF3 Borane, trifluoro- 1.352 2.420 -1.067
C2H6 Ethane 3.199 4.226 -1.027
CO2 Carbon dioxide 1.535 2.507 -0.972
H2O Water 0.633 1.501 -0.868
CH3F Methyl fluoride 1.694 2.540 -0.845
NO Nitric oxide 0.878 1.698 -0.820
O2 Oxygen diatomic 0.793 1.562 -0.769
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.239 1.953 -0.714
N2 Nitrogen diatomic 1.018 1.710 -0.692
F2 Fluorine diatomic 0.486 1.160 -0.674
HF Hydrogen fluoride 0.262 0.800 -0.538
C10H8 Azulene 15.031 15.520 -0.489
Ne Neon atom 0.018 0.381 -0.363