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Comparison of polarizabilities for B3PW91/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.153    
C16H10 Pyrene 25.352 29.720 -4.368
C6H5Br bromobenzene 10.881 14.700 -3.819
Li Lithium atom 20.575 24.330 -3.755
C14H10 Anthracene 22.973 26.700 -3.727
CH2ClCH2CH3 Propane, 1-chloro- 6.280 10.000 -3.720
CH2ClCH2CH3 Propane, 1-chloro- 6.348 10.000 -3.652
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 39.479 42.499 -3.020
CSe2 Carbon diselenide 8.329 11.269 -2.940
CHBr3 bromoform 8.926 11.840 -2.914
(CH3)3CC(CH3)3 tetramethylbutane 12.702 15.610 -2.908
GeCl4 Germanium Tetrachloride 9.608 12.490 -2.883
AsCl3 Arsenous trichloride 8.568 11.370 -2.802
CH2ClCHCl2 1,1,2-trichloroethane 7.489 10.260 -2.771
CH2CHCHCH2 1,3-Butadiene 6.162 8.881 -2.719
C10H8 naphthalene 14.731 17.400 -2.669
CCl3CHO trichloroacetaldehyde 7.867 10.500 -2.634
C10H22 Decane 16.530 19.100 -2.570
C9H20 Nonane 14.864 17.370 -2.506
C6H5OCH3 Anisole 10.708 13.100 -2.392
C6H15N triethylamine 11.005 13.380 -2.374
HCCCl Chloroacetylene 3.736 6.070 -2.334
CH2Br2 dibromomethane 6.377 8.680 -2.303
C6H5CHCH2 Styrene 12.134 14.409 -2.276
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.131 8.401 -2.270
CH3CHBrCH3 i-propyl bromide 7.355 9.600 -2.245
C2H3Br vinyl bromide 5.391 7.590 -2.199
C6H4Cl2 1,3-dichlorobenzene 11.581 13.729 -2.148
CHFCl2 fluorodichloromethane 4.538 6.611 -2.073
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.935 8.000 -2.065
C6H5OH phenol 8.858 10.909 -2.051
C6H5Cl chlorobenzene 9.816 11.861 -2.045
C8H18 Octane 13.205 15.239 -2.035
BeH2 beryllium dihydride 2.331 4.340 -2.009
C6H5F Fluorobenzene 8.221 10.200 -1.979
C6H12 hex-1-ene 9.697 11.650 -1.953
Cl2 Chlorine diatomic 2.684 4.610 -1.926
C6H12 Cyclohexane 9.086 11.000 -1.914
C6H4O2 parabenzoquinone 9.360 11.229 -1.870
C6H5CH3 toluene 9.998 11.861 -1.863
C4H5N Pyrrole 6.096 7.940 -1.844
C7H16 heptane 11.550 13.371 -1.820
C6H10O cyclohexanone 9.263 11.061 -1.797
P Phosphorus atom 1.835 3.630 -1.795
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.716 6.499 -1.784
C3H7OC3H7 di-n-propyl ether 10.444 12.219 -1.776
CH3CH2SH ethanethiol 5.608 7.380 -1.772
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.749 6.499 -1.750
C12H10 biphenyl 17.904 19.640 -1.737
CH3CH2SH ethanethiol 5.644 7.380 -1.735
Br2 Bromine diatomic 4.704 6.431 -1.727
C2H8N2 Ethylenediamine 5.473 7.200 -1.727
CH2CHCH2CH2CH3 1-pentene 7.942 9.650 -1.708
CHCCH2CH3 1-Butyne 5.702 7.410 -1.708
H2Se Hydrogen selenide 3.063 4.770 -1.707
CH3CH2CH2Br n-propyl bromide 7.364 9.070 -1.706
CH2ClCH2OH 2-Chloroethanol 5.176 6.880 -1.704
CH3CH2CH2CN Butanenitrile 6.701 8.400 -1.699
BrCN Cyanogen bromide 4.127 5.824 -1.696
C3H7OC3H7 di-n-propyl ether 10.545 12.219 -1.674
C3H8O2 Methane, dimethoxy- 6.028 7.700 -1.672
C5H11N Piperidine 8.666 10.320 -1.653
CH3Br methyl bromide 3.967 5.610 -1.643
NH2CH2CH2CH3 1-Propanamine 6.068 7.700 -1.631
C5H8O Cyclopentanone 7.629 9.250 -1.621
CH2CHCH2CH2CH3 1-pentene 8.040 9.650 -1.609
C5H11N Piperidine 8.722 10.320 -1.598
C2H5Br Ethyl bromide 5.685 7.280 -1.595
C5H10 Cyclopentane 7.585 9.170 -1.585
C3H4N2 1H-Imidazole 5.525 7.090 -1.565
CH3COCH2CH3 2-Butanone 6.646 8.190 -1.544
C4H6O2 2,3-Butanedione 6.692 8.201 -1.509
C3H8O2 Methane, dimethoxy- 6.211 7.700 -1.488
C4H2 Diacetylene 5.335 6.811 -1.476
C3H7NO dimethylformamide 6.345 7.809 -1.464
CH3CH2COOH Propanoic Acid 5.502 6.960 -1.459
CF3Br Bromotrifluoromethane 4.205 5.650 -1.446
CH2CHCH2CH3 1-Butene 6.387 7.830 -1.443
H2S Hydrogen sulfide 2.203 3.631 -1.428
C4H10O 1-Butanol 7.149 8.570 -1.421
C6H5CN phenyl cyanide 10.560 11.981 -1.421
CH3CH2CH2CH3 Butane 6.610 8.020 -1.409
HBr hydrogen bromide 2.212 3.616 -1.403
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.647 8.049 -1.402
C4H8O2 Ethyl acetate 7.233 8.620 -1.387
CH3CH(CH3)CH3 Isobutane 6.627 8.009 -1.382
SiH4 Silane 3.410 4.777 -1.368
CH2CHCHO Acrolein 5.019 6.379 -1.361
CH2FCl fluorochloromethane 3.149 4.509 -1.360
C3H7ONO Propyl nitrite 7.152 8.500 -1.348
Cl Chlorine atom 0.832 2.180 -1.348
C3H7ONO Propyl nitrite 7.227 8.500 -1.273
C3H5Cl 1-Propene, 3-chloro- 6.144 7.400 -1.256
HCl Hydrogen chloride 1.274 2.515 -1.241
SeF6 Selenium hexafluoride 4.112 5.320 -1.208
CHF2Cl difluorochloromethane 3.232 4.440 -1.207
N2H4 Hydrazine 2.274 3.460 -1.186
C2H4 Ethylene 3.004 4.188 -1.184
O3 Ozone 1.937 3.079 -1.142
C2N2 Cyanogen 3.878 5.015 -1.136
PH3 Phosphine 3.108 4.237 -1.129
C3H7OH 1-Propanol 5.543 6.670 -1.127
CHONH2 formamide 2.968 4.080 -1.112
CHONH2 formamide 2.968 4.080 -1.112
CH3NO2 Methane, nitro- 3.722 4.800 -1.077
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
NO2 Nitrogen dioxide 1.981 2.910 -0.929
N2O Nitrous oxide 2.104 2.998 -0.894
CH3NH2 methyl amine 2.877 3.754 -0.877
C3H8 Propane 5.061 5.921 -0.861
GeF4 Germanium tetrafluoride 3.194 4.050 -0.856
NH3 Ammonia 1.256 2.103 -0.846
CH3OH Methyl alcohol 2.372 3.210 -0.838
HCN Hydrogen cyanide 1.764 2.593 -0.830
C2H6 Ethane 3.406 4.226 -0.821
C Carbon atom 1.008 1.760 -0.752
C2H6 Ethane 3.478 4.226 -0.748
H2O Water 0.781 1.501 -0.720
C3H2N2 Malononitrile 5.079 5.790 -0.711
CH3CHO Acetaldehyde 3.574 4.278 -0.704
CO2 Carbon dioxide 1.852 2.507 -0.655
H Hydrogen atom 0.039 0.667 -0.627
CH3F Methyl fluoride 1.941 2.540 -0.599
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
CH4 Methane 1.889 2.448 -0.559
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.035 1.562 -0.527
O Oxygen atom 0.354 0.802 -0.448
B3N3H6 borazine 7.554 8.000 -0.447
N2 Nitrogen diatomic 1.273 1.710 -0.437
HD Deuterium hydride 0.377 0.791 -0.414
H2 Hydrogen diatomic 0.377 0.787 -0.411
D2 Deuterium diatomic 0.377 0.783 -0.406
F2 Fluorine diatomic 0.777 1.160 -0.383
CO Carbon monoxide 1.573 1.953 -0.380
HF Hydrogen fluoride 0.424 0.800 -0.376
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
H2+ Hydrogen cation 0.310 0.469 -0.160
He Helium atom 0.058 0.208 -0.151
Na Sodium atom 24.258 24.110 0.148
C10H8 Azulene 16.148 15.520 0.628
CaO Calcium monoxide 12.392 2.841 9.551