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Comparison of polarizabilities for PBE1PBE/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.022    
C16H10 Pyrene 25.018 29.720 -4.702
C24H12 Coronene 38.943 42.499 -3.556
PBr3 Phosphorus tribromide 10.954 14.380 -3.425
(CH3)3CC(CH3)3 tetramethylbutane 12.432 15.610 -3.178
CSe2 Carbon diselenide 8.324 11.269 -2.946
C10H22 Decane 16.182 19.100 -2.917
AsCl3 Arsenous trichloride 8.474 11.370 -2.897
C10H8 naphthalene 14.531 17.400 -2.869
CH2CHCHCH2 1,3-Butadiene 6.054 8.881 -2.827
C9H20 Nonane 14.551 17.370 -2.819
C6H15N triethylamine 10.761 13.380 -2.618
HCCCl Chloroacetylene 3.705 6.070 -2.365
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.053 8.401 -2.348
C6H4Cl2 1,3-dichlorobenzene 11.448 13.729 -2.282
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.850 8.000 -2.151
C6H12 hex-1-ene 9.508 11.650 -2.142
BeH2 beryllium dihydride 2.304 4.340 -2.036
C3H7OC3H7 di-n-propyl ether 10.217 12.219 -2.002
Cl2 Chlorine diatomic 2.667 4.610 -1.943
C3H7OC3H7 di-n-propyl ether 10.313 12.219 -1.907
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.639 6.499 -1.860
CH3CH2SH ethanethiol 5.544 7.380 -1.836
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.672 6.499 -1.827
CH3CH2CH2CN Butanenitrile 6.588 8.400 -1.812
CHCCH2CH3 1-Butyne 5.602 7.410 -1.808
CH2ClCH2OH 2-Chloroethanol 5.088 6.880 -1.792
P Phosphorus atom 1.840 3.630 -1.790
NH2CH2CH2CH3 1-Propanamine 5.939 7.700 -1.761
C5H8O Cyclopentanone 7.509 9.250 -1.741
H2Se Hydrogen selenide 3.089 4.770 -1.681
C3H4N2 1H-Imidazole 5.444 7.090 -1.646
C4H10O 1-Butanol 7.000 8.570 -1.569
CH3CH2COOH Propanoic Acid 5.405 6.960 -1.555
C4H2 Diacetylene 5.269 6.811 -1.542
C4H8O2 Ethyl acetate 7.089 8.620 -1.531
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.536 8.049 -1.513
C3H7ONO Propyl nitrite 6.998 8.500 -1.502
H2S Hydrogen sulfide 2.164 3.631 -1.467
SiH4 Silane 3.353 4.777 -1.425
C2H2 Acetylene 2.186 3.487 -1.301
SeF6 Selenium hexafluoride 4.037 5.320 -1.282
CH2CHCH3 Propene 4.716 5.990 -1.273
N2H4 Hydrazine 2.211 3.460 -1.249
HCl Hydrogen chloride 1.270 2.515 -1.244
C3H6 Cyclopropane 4.436 5.640 -1.204
C2H4 Ethylene 2.996 4.188 -1.191
PH3 Phosphine 3.050 4.237 -1.186
CHONH2 formamide 2.914 4.080 -1.166
CHONH2 formamide 2.914 4.080 -1.165
C2N2 Cyanogen 3.854 5.015 -1.160
O3 Ozone 1.930 3.079 -1.149
SO2 Sulfur dioxide 2.849 3.882 -1.033
C3H8 Propane 4.949 5.921 -0.972
CH3NH2 methyl amine 2.802 3.754 -0.951
NO2 Nitrogen dioxide 1.974 2.910 -0.936
C2H6 Ethane 3.323 4.226 -0.903
CH3OH Methyl alcohol 2.311 3.210 -0.899
N2O Nitrous oxide 2.122 2.998 -0.876
NH3 Ammonia 1.250 2.103 -0.853
HCN Hydrogen cyanide 1.748 2.593 -0.845
C2H6 Ethane 3.395 4.226 -0.831
H2CO Formaldehyde 1.961 2.770 -0.808
BF3 Borane, trifluoro- 1.674 2.420 -0.746
H2O Water 0.778 1.501 -0.723
CO2 Carbon dioxide 1.844 2.507 -0.664
CH3F Methyl fluoride 1.892 2.540 -0.648
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.127 1.698 -0.571
CH4 Methane 1.883 2.448 -0.565
CO Carbon monoxide 1.416 1.953 -0.538
O2 Oxygen diatomic 1.033 1.562 -0.528
N2 Nitrogen diatomic 1.269 1.710 -0.441
H2 Hydrogen diatomic 0.376 0.787 -0.412
F2 Fluorine diatomic 0.774 1.160 -0.386
HF Hydrogen fluoride 0.424 0.800 -0.376
C10H8 Azulene 15.956 15.520 0.436