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Comparison of polarizabilities for B3PW91/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.071    
C16H10 Pyrene 25.215 29.720 -4.505
C14H10 Anthracene 22.844 26.700 -3.856
CH2ClCH2CH3 Propane, 1-chloro- 6.202 10.000 -3.798
Li Lithium atom 20.575 24.330 -3.755
CH2ClCH2CH3 Propane, 1-chloro- 6.268 10.000 -3.732
TiCl4 Titanium tetrachloride 11.419 15.001 -3.582
PBr3 Phosphorus tribromide 11.082 14.380 -3.298
C2F6 hexafluoroethane 3.558 6.819 -3.262
C24H12 Coronene 39.309 42.499 -3.190
(CH3)3CC(CH3)3 tetramethylbutane 12.507 15.610 -3.103
CSe2 Carbon diselenide 8.329 11.269 -2.940
CHBr3 bromoform 8.915 11.840 -2.925
GeCl4 Germanium Tetrachloride 9.608 12.490 -2.883
C10H22 Decane 16.282 19.100 -2.818
CH2ClCHCl2 1,1,2-trichloroethane 7.453 10.260 -2.807
AsCl3 Arsenous trichloride 8.568 11.370 -2.802
CH2CHCHCH2 1,3-Butadiene 6.094 8.881 -2.787
C10H8 naphthalene 14.629 17.400 -2.771
C9H20 Nonane 14.640 17.370 -2.730
CCl3CHO trichloroacetaldehyde 7.855 10.500 -2.645
C6H15N triethylamine 10.836 13.380 -2.544
C6H5OCH3 Anisole 10.601 13.100 -2.498
C6H5CHCH2 Styrene 12.019 14.409 -2.390
HCCCl Chloroacetylene 3.719 6.070 -2.350
CH2Br2 dibromomethane 6.355 8.680 -2.325
CH3CHBrCH3 i-propyl bromide 7.277 9.600 -2.323
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.107 8.401 -2.293
C2H3Br vinyl bromide 5.355 7.590 -2.235
C8H18 Octane 13.004 15.239 -2.235
C6H4Cl2 1,3-dichlorobenzene 11.532 13.729 -2.198
C6H5OH phenol 8.784 10.909 -2.126
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.888 8.000 -2.113
C6H5Cl chlorobenzene 9.753 11.861 -2.107
C6H5NH2 aniline 9.480 11.581 -2.101
C6H12 hex-1-ene 9.563 11.650 -2.088
CHFCl2 fluorodichloromethane 4.524 6.611 -2.086
C6H5F Fluorobenzene 8.159 10.200 -2.041
C6H12 Cyclohexane 8.969 11.000 -2.031
BeH2 beryllium dihydride 2.318 4.340 -2.022
C7H16 heptane 11.373 13.371 -1.998
C6H5CH3 toluene 9.902 11.861 -1.958
C3H7OC3H7 di-n-propyl ether 10.286 12.219 -1.933
Cl2 Chlorine diatomic 2.684 4.610 -1.926
C6H4O2 parabenzoquinone 9.317 11.229 -1.913
C4H5N Pyrrole 6.031 7.940 -1.908
C6H10O cyclohexanone 9.167 11.061 -1.894
C12H10 biphenyl 17.777 19.640 -1.863
CH3CH2SH ethanethiol 5.536 7.380 -1.843
C3H7OC3H7 di-n-propyl ether 10.384 12.219 -1.835
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.670 6.499 -1.830
CH2CHCH2CH2CH3 1-pentene 7.833 9.650 -1.816
C2H8N2 Ethylenediamine 5.392 7.200 -1.809
CH3CH2SH ethanethiol 5.575 7.380 -1.805
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.702 6.499 -1.797
P Phosphorus atom 1.835 3.630 -1.795
CH3CH2CH2Br n-propyl bromide 7.288 9.070 -1.782
CHCCH2CH3 1-Butyne 5.630 7.410 -1.780
CH3CH2CH2CN Butanenitrile 6.623 8.400 -1.777
C3H8O2 Methane, dimethoxy- 5.925 7.700 -1.775
C5H11N Piperidine 8.558 10.320 -1.762
CH2ClCH2OH 2-Chloroethanol 5.120 6.880 -1.760
Br2 Bromine diatomic 4.704 6.431 -1.727
NH2CH2CH2CH3 1-Propanamine 5.973 7.700 -1.727
CH2CHCH2CH2CH3 1-pentene 7.929 9.650 -1.721
C5H11N Piperidine 8.610 10.320 -1.709
C5H8O Cyclopentanone 7.553 9.250 -1.697
BrCN Cyanogen bromide 4.127 5.824 -1.696
C5H10 Cyclopentane 7.476 9.170 -1.694
CH3Br methyl bromide 3.932 5.610 -1.678
H2Se Hydrogen selenide 3.096 4.770 -1.674
C2H5Br Ethyl bromide 5.629 7.280 -1.651
CH3COCH2CH3 2-Butanone 6.561 8.190 -1.629
C3H4N2 1H-Imidazole 5.475 7.090 -1.615
C3H8O2 Methane, dimethoxy- 6.105 7.700 -1.594
C4H6O2 2,3-Butanedione 6.630 8.201 -1.570
C3H7NO dimethylformamide 6.263 7.809 -1.547
CH2CHCH2CH3 1-Butene 6.297 7.830 -1.533
C4H10O 1-Butanol 7.041 8.570 -1.529
CH3CH2COOH Propanoic Acid 5.441 6.960 -1.520
CH3CH2CH2CH3 Butane 6.501 8.020 -1.518
C4H2 Diacetylene 5.298 6.811 -1.513
CH3CH(CH3)CH3 Isobutane 6.518 8.009 -1.491
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.571 8.049 -1.478
C4H8O2 Ethyl acetate 7.144 8.620 -1.476
H2S Hydrogen sulfide 2.170 3.631 -1.460
CF3Br Bromotrifluoromethane 4.205 5.650 -1.446
SiH4 Silane 3.346 4.777 -1.432
C3H7ONO Propyl nitrite 7.074 8.500 -1.426
CH2CHCHO Acrolein 4.972 6.379 -1.407
HBr hydrogen bromide 2.224 3.616 -1.392
CH2FCl fluorochloromethane 3.122 4.509 -1.387
C3H7ONO Propyl nitrite 7.147 8.500 -1.353
Cl Chlorine atom 0.832 2.180 -1.348
C3H5Cl 1-Propene, 3-chloro- 6.085 7.400 -1.315
HCl Hydrogen chloride 1.257 2.515 -1.257
N2H4 Hydrazine 2.226 3.460 -1.234
C2H4 Ethylene 2.955 4.188 -1.232
CHF2Cl difluorochloromethane 3.218 4.440 -1.221
C3H7OH 1-Propanol 5.457 6.670 -1.213
SeF6 Selenium hexafluoride 4.112 5.320 -1.208
PH3 Phosphine 3.057 4.237 -1.180
CHONH2 formamide 2.934 4.080 -1.146
CHONH2 formamide 2.934 4.080 -1.146
O3 Ozone 1.937 3.079 -1.142
C2N2 Cyanogen 3.878 5.015 -1.137
CH3NO2 Methane, nitro- 3.689 4.800 -1.111
Ar Argon atom 0.605 1.664 -1.059
B Boron atom 2.025 3.030 -1.005
SF6 Sulfur Hexafluoride 3.539 4.490 -0.951
C3H8 Propane 4.973 5.921 -0.948
CH3NH2 methyl amine 2.818 3.754 -0.935
NO2 Nitrogen dioxide 1.981 2.910 -0.929
N2O Nitrous oxide 2.104 2.998 -0.894
C2H6 Ethane 3.339 4.226 -0.888
NH3 Ammonia 1.215 2.103 -0.888
CH3OH Methyl alcohol 2.324 3.210 -0.885
GeF4 Germanium tetrafluoride 3.194 4.050 -0.856
HCN Hydrogen cyanide 1.752 2.593 -0.841
C2H6 Ethane 3.411 4.226 -0.815
C Carbon atom 1.008 1.760 -0.752
CH3CHO Acetaldehyde 3.531 4.278 -0.748
H2O Water 0.759 1.501 -0.742
C3H2N2 Malononitrile 5.056 5.790 -0.734
CO2 Carbon dioxide 1.852 2.507 -0.655
CH3F Methyl fluoride 1.902 2.540 -0.638
CH4 Methane 1.840 2.448 -0.608
N Nitrogen atom 0.503 1.100 -0.597
O2 Oxygen diatomic 0.967 1.562 -0.595
FCN Cyanogen fluoride 1.968 2.550 -0.582
NO Nitric oxide 1.130 1.698 -0.568
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.035 1.562 -0.527
B3N3H6 borazine 7.492 8.000 -0.508
O Oxygen atom 0.354 0.802 -0.448
N2 Nitrogen diatomic 1.273 1.710 -0.437
F2 Fluorine diatomic 0.777 1.160 -0.383
HF Hydrogen fluoride 0.419 0.800 -0.382
CO Carbon monoxide 1.573 1.953 -0.380
F Fluorine atom 0.249 0.557 -0.308
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.429 5.600 -0.171
Na Sodium atom 24.258 24.110 0.148
C10H8 Azulene 16.039 15.520 0.519
CaO Calcium monoxide 12.392 2.841 9.551