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Comparison of polarizabilities for B2PLYP/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.483    
C24H12 Coronene 36.555 42.499 -5.944
CSe2 Carbon diselenide 7.281 11.269 -3.988
C10H8 naphthalene 13.412 17.400 -3.988
(CH3)3CC(CH3)3 tetramethylbutane 11.639 15.610 -3.970
C10H22 Decane 15.249 19.100 -3.851
C9H20 Nonane 13.706 17.370 -3.664
C6H4Cl2 1,3-dichlorobenzene 10.435 13.729 -3.295
HCCCl Chloroacetylene 3.086 6.070 -2.983
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.448 8.401 -2.953
C6H12 hex-1-ene 8.843 11.650 -2.808
AsCl3 Arsenous trichloride 8.670 11.370 -2.700
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.393 8.000 -2.607
H2Se Hydrogen selenide 2.327 4.770 -2.443
CH3CH2CH2CN Butanenitrile 6.041 8.400 -2.359
CHCCH2CH3 1-Butyne 5.076 7.410 -2.334
C4H2 Diacetylene 4.543 6.811 -2.267
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.243 6.499 -2.256
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.257 6.499 -2.242
C5H8O Cyclopentanone 7.020 9.250 -2.229
NH2CH2CH2CH3 1-Propanamine 5.482 7.700 -2.217
C3H4N2 1H-Imidazole 4.883 7.090 -2.207
CH3CH2SH ethanethiol 5.200 7.380 -2.180
CH2ClCH2OH 2-Chloroethanol 4.733 6.880 -2.147
Cl2 Chlorine diatomic 2.527 4.610 -2.083
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.989 8.049 -2.061
NO2 Nitrogen dioxide 0.875 2.910 -2.035
SeF6 Selenium hexafluoride 3.299 5.320 -2.021
P Phosphorus atom 1.614 3.630 -2.016
CH3CH2COOH Propanoic Acid 4.951 6.960 -2.009
C4H10O 1-Butanol 6.564 8.570 -2.005
C4H8O2 Ethyl acetate 6.626 8.620 -1.994
C2N2 Cyanogen 3.289 5.015 -1.726
H2S Hydrogen sulfide 1.927 3.631 -1.703
HCl Hydrogen chloride 0.936 2.515 -1.578
SiH4 Silane 3.235 4.777 -1.543
CHONH2 formamide 2.538 4.080 -1.542
CHONH2 formamide 2.538 4.080 -1.542
N2H4 Hydrazine 1.922 3.460 -1.538
C2H4 Ethylene 2.666 4.188 -1.522
O3 Ozone 1.578 3.079 -1.501
C3H8 Propane 4.627 5.921 -1.294
PH3 Phosphine 2.963 4.237 -1.273
CH3NH2 methyl amine 2.532 3.754 -1.222
N2O Nitrous oxide 1.812 2.998 -1.186
NH3 Ammonia 0.962 2.103 -1.141
CH3OH Methyl alcohol 2.120 3.210 -1.089
C2H6 Ethane 3.170 4.226 -1.056
CO2 Carbon dioxide 1.585 2.507 -0.923
H2O Water 0.617 1.501 -0.884
CH3F Methyl fluoride 1.673 2.540 -0.867
NO Nitric oxide 0.890 1.698 -0.809
O2 Oxygen diatomic 0.765 1.562 -0.797
CH4 Methane 1.696 2.448 -0.752
CO Carbon monoxide 1.255 1.953 -0.698
N2 Nitrogen diatomic 1.021 1.710 -0.689
F2 Fluorine diatomic 0.486 1.160 -0.675
HF Hydrogen fluoride 0.256 0.800 -0.544
C10H8 Azulene 14.992 15.520 -0.528