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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.457    
Li Lithium atom 18.809 24.330 -5.521
CH2ClCH2CH3 Propane, 1-chloro- 6.479 10.000 -3.521
C6H5Br bromobenzene 11.245 14.700 -3.455
CH2ClCH2CH3 Propane, 1-chloro- 6.562 10.000 -3.438
C16H10 Pyrene 26.387 29.720 -3.333
Na Sodium atom 20.895 24.110 -3.215
C2F6 hexafluoroethane 3.773 6.819 -3.046
CSe2 Carbon diselenide 8.337 11.269 -2.932
TiCl4 Titanium tetrachloride 12.111 15.001 -2.890
C14H10 Anthracene 23.956 26.700 -2.744
PBr3 Phosphorus tribromide 11.730 14.380 -2.650
(CH3)3CC(CH3)3 tetramethylbutane 13.071 15.610 -2.539
CH2CHCHCH2 1,3-Butadiene 6.343 8.881 -2.538
CHBr3 bromoform 9.359 11.840 -2.481
CH2ClCHCl2 1,1,2-trichloroethane 7.895 10.260 -2.365
AsCl3 Arsenous trichloride 9.071 11.370 -2.299
HCCCl Chloroacetylene 3.811 6.070 -2.259
GeCl4 Germanium Tetrachloride 10.325 12.490 -2.165
C10H8 naphthalene 15.246 17.400 -2.153
CCl3CHO trichloroacetaldehyde 8.409 10.500 -2.091
C2H3Br vinyl bromide 5.522 7.590 -2.068
CH2Br2 dibromomethane 6.622 8.680 -2.058
C9H20 Nonane 15.349 17.370 -2.021
C10H22 Decane 17.083 19.100 -2.016
CH3CHBrCH3 i-propyl bromide 7.600 9.600 -2.000
C6H5OCH3 Anisole 11.125 13.100 -1.974
BeH2 beryllium dihydride 2.368 4.340 -1.972
C6H15N triethylamine 11.422 13.380 -1.957
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.463 8.401 -1.938
P Phosphorus atom 1.783 3.630 -1.847
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.163 8.000 -1.838
Cl2 Chlorine diatomic 2.774 4.610 -1.836
CHFCl2 fluorodichloromethane 4.782 6.611 -1.829
C6H5CHCH2 Styrene 12.588 14.409 -1.822
C6H5F Fluorobenzene 8.482 10.200 -1.718
C6H5OH phenol 9.196 10.909 -1.713
C6H5Cl chlorobenzene 10.148 11.861 -1.713
H2Se Hydrogen selenide 3.081 4.770 -1.689
C6H4Cl2 1,3-dichlorobenzene 12.043 13.729 -1.687
C6H12 Cyclohexane 9.326 11.000 -1.674
C6H12 hex-1-ene 9.985 11.650 -1.665
C6H5NH2 aniline 9.916 11.581 -1.665
C4H5N Pyrrole 6.277 7.940 -1.663
Br2 Bromine diatomic 4.785 6.431 -1.646
CH3CH2SH ethanethiol 5.754 7.380 -1.626
C8H18 Octane 13.621 15.239 -1.619
BrCN Cyanogen bromide 4.231 5.824 -1.593
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.910 6.499 -1.590
CH3CH2SH ethanethiol 5.802 7.380 -1.577
C6H5CH3 toluene 10.295 11.861 -1.566
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.935 6.499 -1.564
CH3Br methyl bromide 4.049 5.610 -1.561
CHCCH2CH3 1-Butyne 5.859 7.410 -1.551
C6H4O2 parabenzoquinone 9.703 11.229 -1.526
CH3CH2CH2CN Butanenitrile 6.895 8.400 -1.505
CH2CHCH2CH2CH3 1-pentene 8.153 9.650 -1.497
CH2ClCH2OH 2-Chloroethanol 5.392 6.880 -1.489
C6H10O cyclohexanone 9.580 11.061 -1.480
C2H8N2 Ethylenediamine 5.725 7.200 -1.475
C7H16 heptane 11.901 13.371 -1.470
CH3CH2CH2Br n-propyl bromide 7.608 9.070 -1.462
C2H5Br Ethyl bromide 5.852 7.280 -1.429
NH2CH2CH2CH3 1-Propanamine 6.277 7.700 -1.423
C3H7OC3H7 di-n-propyl ether 10.816 12.219 -1.403
H2S Hydrogen sulfide 2.230 3.631 -1.400
C5H10 Cyclopentane 7.770 9.170 -1.400
CH2CHCH2CH2CH3 1-pentene 8.261 9.650 -1.389
HBr hydrogen bromide 2.228 3.616 -1.388
C5H8O Cyclopentanone 7.877 9.250 -1.373
C3H4N2 1H-Imidazole 5.722 7.090 -1.368
C5H11N Piperidine 8.964 10.320 -1.356
Cl Chlorine atom 0.841 2.180 -1.339
C4H2 Diacetylene 5.485 6.811 -1.326
CH3COCH2CH3 2-Butanone 6.870 8.190 -1.321
SiH4 Silane 3.472 4.777 -1.306
C5H11N Piperidine 9.019 10.320 -1.300
CH2CHCH2CH3 1-Butene 6.545 7.830 -1.285
C3H7OC3H7 di-n-propyl ether 10.938 12.219 -1.281
CH3CH2CH2CH3 Butane 6.765 8.020 -1.254
CF3Br Bromotrifluoromethane 4.406 5.650 -1.244
C4H6O2 2,3-Butanedione 6.960 8.201 -1.241
CH2FCl fluorochloromethane 3.282 4.509 -1.227
CH3CH(CH3)CH3 Isobutane 6.787 8.009 -1.223
CH3CH2COOH Propanoic Acid 5.738 6.960 -1.222
HCl Hydrogen chloride 1.297 2.515 -1.218
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.837 8.049 -1.212
CH2CHCHO Acrolein 5.174 6.379 -1.205
C3H7NO dimethylformamide 6.609 7.809 -1.201
C3H8O2 Methane, dimethoxy- 6.506 7.700 -1.194
C4H10O 1-Butanol 7.396 8.570 -1.174
C2H4 Ethylene 3.040 4.188 -1.148
O3 Ozone 1.978 3.079 -1.102
PH3 Phosphine 3.142 4.237 -1.095
C24H12 Coronene 41.424 42.499 -1.075
C4H8O2 Ethyl acetate 7.551 8.620 -1.069
B Boron atom 1.968 3.030 -1.062
Ar Argon atom 0.612 1.664 -1.052
N2H4 Hydrazine 2.415 3.460 -1.045
C6H5CN phenyl cyanide 10.940 11.981 -1.040
CHF2Cl difluorochloromethane 3.402 4.440 -1.037
C2N2 Cyanogen 3.983 5.015 -1.031
C3H5Cl 1-Propene, 3-chloro- 6.403 7.400 -0.997
C12H10 biphenyl 18.694 19.640 -0.946
CHONH2 formamide 3.134 4.080 -0.946
CHONH2 formamide 3.134 4.080 -0.946
C3H7OH 1-Propanol 5.729 6.670 -0.941
C3H7ONO Propyl nitrite 7.584 8.500 -0.916
NO2 Nitrogen dioxide 2.013 2.910 -0.897
N2O Nitrous oxide 2.141 2.998 -0.857
C3H7ONO Propyl nitrite 7.675 8.500 -0.825
HCN Hydrogen cyanide 1.786 2.593 -0.807
SeF6 Selenium hexafluoride 4.516 5.320 -0.804
C Carbon atom 0.964 1.760 -0.796
CH3NH2 methyl amine 2.978 3.754 -0.775
NH3 Ammonia 1.328 2.103 -0.775
C2H6 Ethane 3.462 4.226 -0.765
C3H8 Propane 5.167 5.921 -0.754
CH3OH Methyl alcohol 2.456 3.210 -0.754
C2H6 Ethane 3.534 4.226 -0.692
H2O Water 0.830 1.501 -0.671
SF6 Sulfur Hexafluoride 3.861 4.490 -0.629
H Hydrogen atom 0.040 0.667 -0.627
CO2 Carbon dioxide 1.906 2.507 -0.601
CH3CHO Acetaldehyde 3.691 4.278 -0.588
C3H2N2 Malononitrile 5.228 5.790 -0.562
NO Nitric oxide 1.141 1.698 -0.557
GeF4 Germanium tetrafluoride 3.504 4.050 -0.546
CH3F Methyl fluoride 1.995 2.540 -0.544
CH4 Methane 1.908 2.448 -0.540
O2 Oxygen diatomic 1.037 1.562 -0.525
FCN Cyanogen fluoride 2.026 2.550 -0.524
N Nitrogen atom 0.577 1.100 -0.523
CO Carbon monoxide 1.434 1.953 -0.519
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.281 1.710 -0.429
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
D2 Deuterium diatomic 0.374 0.783 -0.409
F2 Fluorine diatomic 0.788 1.160 -0.372
HF Hydrogen fluoride 0.443 0.800 -0.357
Be Beryllium atom 5.252 5.600 -0.348
F Fluorine atom 0.248 0.557 -0.309
C6F6 hexafluorobenzene 9.296 9.580 -0.284
CO Carbon monoxide 1.733 1.953 -0.220
Ne Neon atom 0.182 0.381 -0.199
He Helium atom 0.057 0.208 -0.151
H2+ Hydrogen cation 0.318 0.469 -0.151
B3N3H6 borazine 7.868 8.000 -0.132
C10H8 Azulene 16.575 15.520 1.055
CaO Calcium monoxide 11.597 2.841 8.756