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Comparison of polarizabilities for B2PLYP/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 3.961    
C24H12 Coronene 27.846 42.499 -14.653
C10H22 Decane 8.383 19.100 -10.717
C9H20 Nonane 7.524 17.370 -9.846
(CH3)3CC(CH3)3 tetramethylbutane 6.512 15.610 -9.098
NO2 Nitrogen dioxide -5.956 2.910 -8.866
C10H8 naphthalene 9.478 17.400 -7.922
CSe2 Carbon diselenide 4.122 11.269 -7.147
C6H4Cl2 1,3-dichlorobenzene 6.883 13.729 -6.846
AsCl3 Arsenous trichloride 4.617 11.370 -6.753
C6H12 hex-1-ene 5.031 11.650 -6.620
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.823 8.000 -5.178
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.268 8.401 -5.133
C5H8O Cyclopentanone 4.165 9.250 -5.085
CH3CH2CH2CN Butanenitrile 3.510 8.400 -4.890
C4H10O 1-Butanol 3.727 8.570 -4.842
CH3CH2SH ethanethiol 2.605 7.380 -4.774
NH2CH2CH2CH3 1-Propanamine 3.115 7.700 -4.585
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.494 8.049 -4.556
C4H8O2 Ethyl acetate 4.085 8.620 -4.535
CHCCH2CH3 1-Butyne 2.914 7.410 -4.495
C10H8 Azulene 11.049 15.520 -4.471
HCCCl Chloroacetylene 1.728 6.070 -4.341
CH2ClCH2OH 2-Chloroethanol 2.680 6.880 -4.200
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.365 6.499 -4.134
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.378 6.499 -4.122
C4H2 Diacetylene 2.878 6.811 -3.932
CH3CH2COOH Propanoic Acid 3.089 6.960 -3.871
C3H4N2 1H-Imidazole 3.285 7.090 -3.805
H2Se Hydrogen selenide 1.100 4.770 -3.671
C3H8 Propane 2.442 5.921 -3.480
Cl2 Chlorine diatomic 1.245 4.610 -3.365
SiH4 Silane 1.438 4.777 -3.339
PH3 Phosphine 1.353 4.237 -2.883
C2N2 Cyanogen 2.168 5.015 -2.847
H2S Hydrogen sulfide 0.864 3.631 -2.767
C2H4 Ethylene 1.541 4.188 -2.646
C2H6 Ethane 1.632 4.226 -2.594
CHONH2 formamide 1.706 4.080 -2.373
CHONH2 formamide 1.727 4.080 -2.352
CH3NH2 methyl amine 1.470 3.754 -2.283
SeF6 Selenium hexafluoride 3.038 5.320 -2.282
HCl Hydrogen chloride 0.429 2.515 -2.086
N2H4 Hydrazine 1.381 3.460 -2.080
O3 Ozone 1.020 3.079 -2.060
CH3OH Methyl alcohol 1.232 3.210 -1.978
N2O Nitrous oxide 1.305 2.998 -1.693
CH4 Methane 0.829 2.448 -1.619
CH3F Methyl fluoride 0.950 2.540 -1.590
NH3 Ammonia 0.657 2.103 -1.446
CO2 Carbon dioxide 1.080 2.507 -1.427
CO Carbon monoxide 0.704 1.953 -1.249
NO Nitric oxide 0.525 1.698 -1.173
O2 Oxygen diatomic 0.466 1.562 -1.096
H2O Water 0.422 1.501 -1.079
N2 Nitrogen diatomic 0.638 1.710 -1.072
F2 Fluorine diatomic 0.271 1.160 -0.889
HF Hydrogen fluoride 0.179 0.800 -0.621