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Comparison of polarizabilities for PBE1PBE/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.423    
PBr3 Phosphorus tribromide 10.821 14.380 -3.559
C16H10 Pyrene 26.316 29.720 -3.404
AsCl3 Arsenous trichloride 8.728 11.370 -2.642
CSe2 Carbon diselenide 8.762 11.269 -2.507
CH2CHCHCH2 1,3-Butadiene 6.545 8.881 -2.336
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.215 8.401 -2.186
(CH3)3CC(CH3)3 tetramethylbutane 13.453 15.610 -2.156
HCCCl Chloroacetylene 3.926 6.070 -2.144
Cl2 Chlorine diatomic 2.583 4.610 -2.027
C10H8 naphthalene 15.428 17.400 -1.972
P Phosphorus atom 1.736 3.630 -1.894
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.134 8.000 -1.867
C24H12 Coronene 40.711 42.499 -1.789
C9H20 Nonane 15.585 17.370 -1.785
C10H22 Decane 17.323 19.100 -1.777
BeH2 beryllium dihydride 2.610 4.340 -1.730
C6H15N triethylamine 11.671 13.380 -1.708
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.810 6.499 -1.690
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.844 6.499 -1.656
C6H4Cl2 1,3-dichlorobenzene 12.078 13.729 -1.651
H2Se Hydrogen selenide 3.197 4.770 -1.573
CH2ClCH2OH 2-Chloroethanol 5.330 6.880 -1.550
CH3CH2CH2CN Butanenitrile 6.972 8.400 -1.428
C6H12 hex-1-ene 10.224 11.650 -1.427
CH3CH2SH ethanethiol 5.964 7.380 -1.416
H2S Hydrogen sulfide 2.226 3.631 -1.405
CHCCH2CH3 1-Butyne 6.045 7.410 -1.365
NH2CH2CH2CH3 1-Propanamine 6.399 7.700 -1.301
C3H7OC3H7 di-n-propyl ether 10.933 12.219 -1.287
C5H8O Cyclopentanone 7.965 9.250 -1.284
CH3CH2COOH Propanoic Acid 5.700 6.960 -1.261
C3H4N2 1H-Imidazole 5.836 7.090 -1.254
HCl Hydrogen chloride 1.266 2.515 -1.248
O3 Ozone 1.861 3.079 -1.219
C3H7OC3H7 di-n-propyl ether 11.030 12.219 -1.190
C3H7ONO Propyl nitrite 7.332 8.500 -1.168
SeF6 Selenium hexafluoride 4.160 5.320 -1.160
C4H8O2 Ethyl acetate 7.482 8.620 -1.138
N2H4 Hydrazine 2.348 3.460 -1.112
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.938 8.049 -1.111
C4H10O 1-Butanol 7.462 8.570 -1.107
C4H2 Diacetylene 5.725 6.811 -1.086
C2H2 Acetylene 2.412 3.487 -1.074
SO2 Sulfur dioxide 2.835 3.882 -1.047
C2N2 Cyanogen 3.985 5.015 -1.030
CHONH2 formamide 3.083 4.080 -0.996
CHONH2 formamide 3.083 4.080 -0.996
SiH4 Silane 3.785 4.777 -0.992
C2H4 Ethylene 3.218 4.188 -0.970
NO2 Nitrogen dioxide 1.942 2.910 -0.968
CH2CHCH3 Propene 5.023 5.990 -0.967
C3H6 Cyclopropane 4.707 5.640 -0.933
N2O Nitrous oxide 2.119 2.998 -0.879
PH3 Phosphine 3.414 4.237 -0.823
CH3OH Methyl alcohol 2.404 3.210 -0.806
NH3 Ammonia 1.317 2.103 -0.786
CH3NH2 methyl amine 2.973 3.754 -0.780
H2CO Formaldehyde 1.998 2.770 -0.772
HCN Hydrogen cyanide 1.870 2.593 -0.723
BF3 Borane, trifluoro- 1.697 2.420 -0.723
H2O Water 0.783 1.501 -0.718
O2 Oxygen diatomic 0.888 1.562 -0.674
CO2 Carbon dioxide 1.854 2.507 -0.654
C2H6 Ethane 3.577 4.226 -0.649
CH3F Methyl fluoride 1.912 2.540 -0.628
O2 Oxygen diatomic 0.970 1.562 -0.592
NO Nitric oxide 1.107 1.698 -0.591
C3H8 Propane 5.341 5.921 -0.580
C2H6 Ethane 3.648 4.226 -0.578
F2 Fluorine diatomic 0.648 1.160 -0.513
CH4 Methane 1.960 2.448 -0.488
CO Carbon monoxide 1.506 1.953 -0.448
HF Hydrogen fluoride 0.361 0.800 -0.439
N2 Nitrogen diatomic 1.280 1.710 -0.430
C10H8 Azulene 16.914 15.520 1.394