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Comparison of polarizabilities for B3PW91/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.379    
PBr3 Phosphorus tribromide 10.610 14.380 -3.770
C6H5Br bromobenzene 11.076 14.700 -3.624
CHBr3 bromoform 8.325 11.840 -3.515
CH2ClCH2CH3 Propane, 1-chloro- 6.493 10.000 -3.507
C2F6 hexafluoroethane 3.339 6.819 -3.481
CH2ClCH2CH3 Propane, 1-chloro- 6.553 10.000 -3.447
C16H10 Pyrene 26.393 29.720 -3.327
CSe2 Carbon diselenide 7.958 11.269 -3.311
GeCl4 Germanium Tetrachloride 9.410 12.490 -3.080
AsCl3 Arsenous trichloride 8.362 11.370 -3.008
C14H10 Anthracene 23.947 26.700 -2.753
CH2Br2 dibromomethane 5.939 8.680 -2.741
CH2ClCHCl2 1,1,2-trichloroethane 7.537 10.260 -2.723
CCl3CHO trichloroacetaldehyde 7.853 10.500 -2.647
CH2CHCHCH2 1,3-Butadiene 6.525 8.881 -2.356
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.071 8.401 -2.329
C2H3Br vinyl bromide 5.316 7.590 -2.274
Br2 Bromine diatomic 4.164 6.431 -2.267
CH3CHBrCH3 i-propyl bromide 7.398 9.600 -2.202
(CH3)3CC(CH3)3 tetramethylbutane 13.414 15.610 -2.196
HCCCl Chloroacetylene 3.900 6.070 -2.170
CHFCl2 fluorodichloromethane 4.450 6.611 -2.160
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.018 8.000 -1.983
C10H8 naphthalene 15.422 17.400 -1.978
Cl2 Chlorine diatomic 2.652 4.610 -1.958
BrCN Cyanogen bromide 3.889 5.824 -1.934
C6H5OCH3 Anisole 11.193 13.100 -1.907
H2Se Hydrogen selenide 2.903 4.770 -1.867
CH3Br methyl bromide 3.758 5.610 -1.852
CF3Br Bromotrifluoromethane 3.821 5.650 -1.829
C6H4Cl2 1,3-dichlorobenzene 11.932 13.729 -1.797
C9H20 Nonane 15.606 17.370 -1.764
C6H15N triethylamine 11.627 13.380 -1.752
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.749 6.499 -1.750
C10H22 Decane 17.352 19.100 -1.747
P Phosphorus atom 1.907 3.630 -1.723
CH3CH2CH2Br n-propyl bromide 7.363 9.070 -1.707
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.793 6.499 -1.706
HBr hydrogen bromide 1.915 3.616 -1.701
C2H5Br Ethyl bromide 5.599 7.280 -1.681
C6H5CHCH2 Styrene 12.740 14.409 -1.669
C6H5Cl chlorobenzene 10.211 11.861 -1.650
C6H4O2 parabenzoquinone 9.582 11.229 -1.647
C6H5OH phenol 9.272 10.909 -1.637
C6H5F Fluorobenzene 8.572 10.200 -1.628
CH3CH2SH ethanethiol 5.760 7.380 -1.620
CH2ClCH2OH 2-Chloroethanol 5.271 6.880 -1.609
CH3CH2SH ethanethiol 5.811 7.380 -1.569
C24H12 Coronene 40.951 42.499 -1.548
C2H8N2 Ethylenediamine 5.684 7.200 -1.516
C4H5N Pyrrole 6.432 7.940 -1.508
C3H8O2 Methane, dimethoxy- 6.218 7.700 -1.481
CH3CH2CH2CN Butanenitrile 6.935 8.400 -1.465
C6H12 Cyclohexane 9.536 11.000 -1.464
C6H12 hex-1-ene 10.210 11.650 -1.440
C6H10O cyclohexanone 9.634 11.061 -1.426
CH2FCl fluorochloromethane 3.098 4.509 -1.411
H2S Hydrogen sulfide 2.230 3.631 -1.400
SeF6 Selenium hexafluoride 3.926 5.320 -1.394
CHCCH2CH3 1-Butyne 6.035 7.410 -1.375
C8H18 Octane 13.867 15.239 -1.372
NH2CH2CH2CH3 1-Propanamine 6.348 7.700 -1.352
Cl Chlorine atom 0.836 2.180 -1.344
C3H4N2 1H-Imidazole 5.751 7.090 -1.339
C5H8O Cyclopentanone 7.915 9.250 -1.334
C4H6O2 2,3-Butanedione 6.866 8.201 -1.334
CHF2Cl difluorochloromethane 3.112 4.440 -1.327
CH3CH2COOH Propanoic Acid 5.654 6.960 -1.307
O3 Ozone 1.773 3.079 -1.306
C3H7OC3H7 di-n-propyl ether 10.933 12.219 -1.286
CH3COCH2CH3 2-Butanone 6.910 8.190 -1.281
C3H8O2 Methane, dimethoxy- 6.425 7.700 -1.274
CH2CHCH2CH2CH3 1-pentene 8.379 9.650 -1.270
C3H7NO dimethylformamide 6.544 7.809 -1.266
C5H11N Piperidine 9.062 10.320 -1.257
C7H16 heptane 12.132 13.371 -1.239
HCl Hydrogen chloride 1.286 2.515 -1.228
C5H10 Cyclopentane 7.974 9.170 -1.196
C3H7ONO Propyl nitrite 7.306 8.500 -1.194
SF6 Sulfur Hexafluoride 3.305 4.490 -1.185
C3H7OC3H7 di-n-propyl ether 11.041 12.219 -1.178
C5H11N Piperidine 9.143 10.320 -1.176
CH2CHCH2CH2CH3 1-pentene 8.474 9.650 -1.176
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.884 8.049 -1.165
CH2CHCHO Acrolein 5.215 6.379 -1.164
C4H8O2 Ethyl acetate 7.457 8.620 -1.163
N2H4 Hydrazine 2.320 3.460 -1.140
C3H7ONO Propyl nitrite 7.379 8.500 -1.121
C2N2 Cyanogen 3.901 5.015 -1.113
C4H10O 1-Butanol 7.458 8.570 -1.111
CH3NO2 Methane, nitro- 3.690 4.800 -1.110
CH2CHCH2CH3 1-Butene 6.742 7.830 -1.088
Ar Argon atom 0.585 1.664 -1.079
CH3CH2CH2CH3 Butane 6.954 8.020 -1.066
C3H5Cl 1-Propene, 3-chloro- 6.351 7.400 -1.049
NO2 Nitrogen dioxide 1.862 2.910 -1.048
C4H2 Diacetylene 5.770 6.811 -1.041
CHONH2 formamide 3.039 4.080 -1.040
CHONH2 formamide 3.039 4.080 -1.040
C6H5CN phenyl cyanide 10.942 11.981 -1.039
GeF4 Germanium tetrafluoride 3.027 4.050 -1.023
CH3CH(CH3)CH3 Isobutane 6.997 8.009 -1.013
C2H4 Ethylene 3.197 4.188 -0.991
N2O Nitrous oxide 2.037 2.998 -0.961
C12H10 biphenyl 18.727 19.640 -0.913
C3H7OH 1-Propanol 5.773 6.670 -0.897
NH3 Ammonia 1.312 2.103 -0.791
CH3OH Methyl alcohol 2.423 3.210 -0.787
CH3NH2 methyl amine 2.974 3.754 -0.780
PH3 Phosphine 3.480 4.237 -0.757
HCN Hydrogen cyanide 1.841 2.593 -0.752
SiH4 Silane 4.037 4.777 -0.740
B Boron atom 2.299 3.030 -0.731
O2 Oxygen diatomic 0.845 1.562 -0.717
H2O Water 0.788 1.501 -0.713
CO2 Carbon dioxide 1.809 2.507 -0.698
C Carbon atom 1.073 1.760 -0.687
C2H6 Ethane 3.577 4.226 -0.649
O2 Oxygen diatomic 0.917 1.562 -0.645
NO Nitric oxide 1.056 1.698 -0.642
N Nitrogen atom 0.475 1.100 -0.625
C3H2N2 Malononitrile 5.177 5.790 -0.612
CH3F Methyl fluoride 1.933 2.540 -0.607
C3H8 Propane 5.324 5.921 -0.598
FCN Cyanogen fluoride 1.958 2.550 -0.592
C2H6 Ethane 3.645 4.226 -0.581
CH3CHO Acetaldehyde 3.703 4.278 -0.575
H Hydrogen atom 0.095 0.667 -0.572
F2 Fluorine diatomic 0.618 1.160 -0.543
O Oxygen atom 0.271 0.802 -0.531
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.226 1.710 -0.484
CH4 Methane 1.974 2.448 -0.474
HF Hydrogen fluoride 0.373 0.800 -0.427
F Fluorine atom 0.138 0.557 -0.419
CO Carbon monoxide 1.601 1.953 -0.352
HD Deuterium hydride 0.450 0.791 -0.341
H2 Hydrogen diatomic 0.450 0.787 -0.338
D2 Deuterium diatomic 0.450 0.783 -0.334
Ne Neon atom 0.073 0.381 -0.308
He Helium atom 0.046 0.208 -0.162
H2+ Hydrogen cation 0.340 0.469 -0.129
B3N3H6 borazine 8.051 8.000 0.050
C10H8 Azulene 16.870 15.520 1.350