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Comparison of polarizabilities for BLYP/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.908    
Na Sodium atom 20.162 24.110 -3.947
Li Lithium atom 20.436 24.330 -3.894
C2F6 hexafluoroethane 3.717 6.819 -3.102
CH2ClCH2CH3 Propane, 1-chloro- 6.935 10.000 -3.065
CH2ClCH2CH3 Propane, 1-chloro- 7.010 10.000 -2.990
C6H5Br bromobenzene 11.716 14.700 -2.984
TiCl4 Titanium tetrachloride 12.162 15.001 -2.838
CHBr3 bromoform 9.225 11.840 -2.615
PBr3 Phosphorus tribromide 11.908 14.380 -2.472
CSe2 Carbon diselenide 8.855 11.269 -2.415
CH2Br2 dibromomethane 6.457 8.680 -2.223
HI Hydrogen iodide 3.265 5.453 -2.188
Br2 Bromine diatomic 4.379 6.431 -2.053
CH2CHCHCH2 1,3-Butadiene 6.828 8.881 -2.052
C16H10 Pyrene 27.692 29.720 -2.028
HCCCl Chloroacetylene 4.047 6.070 -2.023
C2H3Br vinyl bromide 5.634 7.590 -1.956
P Phosphorus atom 1.682 3.630 -1.948
CH3I methyl iodide 5.394 7.325 -1.931
CH2ClCHCl2 1,1,2-trichloroethane 8.372 10.260 -1.888
Cl2 Chlorine diatomic 2.740 4.610 -1.870
AsCl3 Arsenous trichloride 9.518 11.370 -1.853
CHFCl2 fluorodichloromethane 4.877 6.611 -1.733
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.707 8.401 -1.694
BrCN Cyanogen bromide 4.156 5.824 -1.668
CCl3CHO trichloroacetaldehyde 8.835 10.500 -1.666
CH3Br methyl bromide 3.955 5.610 -1.655
HBr hydrogen bromide 1.991 3.616 -1.624
CH3CHBrCH3 i-propyl bromide 7.997 9.600 -1.603
C14H10 Anthracene 25.192 26.700 -1.508
H2Se Hydrogen selenide 3.277 4.770 -1.493
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.508 8.000 -1.492
(CH3)3CC(CH3)3 tetramethylbutane 14.119 15.610 -1.491
Cl Chlorine atom 0.726 2.180 -1.454
CF3Br Bromotrifluoromethane 4.199 5.650 -1.451
GeCl4 Germanium Tetrachloride 11.062 12.490 -1.428
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.122 6.499 -1.377
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.150 6.499 -1.350
C6H5OCH3 Anisole 11.775 13.100 -1.325
H2S Hydrogen sulfide 2.332 3.631 -1.298
C2H5Br Ethyl bromide 6.005 7.280 -1.275
C10H8 naphthalene 16.139 17.400 -1.261
C6H5F Fluorobenzene 8.979 10.200 -1.221
CH2ClCH2OH 2-Chloroethanol 5.668 6.880 -1.212
CH3CH2SH ethanethiol 6.177 7.380 -1.203
CH2FCl fluorochloromethane 3.314 4.509 -1.195
HCl Hydrogen chloride 1.322 2.515 -1.193
C4H5N Pyrrole 6.752 7.940 -1.188
C6H5OH phenol 9.724 10.909 -1.185
CH3CH2CH2Br n-propyl bromide 7.903 9.070 -1.167
O3 Ozone 1.921 3.079 -1.158
Ar Argon atom 0.525 1.664 -1.139
CH3CH2CH2CN Butanenitrile 7.295 8.400 -1.105
CHCCH2CH3 1-Butyne 6.310 7.410 -1.100
C6H5Cl chlorobenzene 10.774 11.861 -1.086
CH3CH2SH ethanethiol 6.303 7.380 -1.077
C6H5CHCH2 Styrene 13.353 14.409 -1.056
C6H4O2 parabenzoquinone 10.177 11.229 -1.052
CHF2Cl difluorochloromethane 3.389 4.440 -1.050
C2H8N2 Ethylenediamine 6.163 7.200 -1.037
C6H12 Cyclohexane 10.009 11.000 -0.991
C6H4Cl2 1,3-dichlorobenzene 12.743 13.729 -0.986
C3H4N2 1H-Imidazole 6.116 7.090 -0.974
C9H20 Nonane 16.412 17.370 -0.959
N2H4 Hydrazine 2.512 3.460 -0.949
NH2CH2CH2CH3 1-Propanamine 6.762 7.700 -0.938
C6H12 hex-1-ene 10.714 11.650 -0.936
C6H15N triethylamine 12.448 13.380 -0.932
NO2 Nitrogen dioxide 1.993 2.910 -0.918
C6H5CH3 toluene 10.966 11.861 -0.895
CH3CH2COOH Propanoic Acid 6.073 6.960 -0.887
C2H4 Ethylene 3.303 4.188 -0.884
C2N2 Cyanogen 4.136 5.015 -0.879
CH2CHCHO Acrolein 5.505 6.379 -0.874
C4H2 Diacetylene 5.938 6.811 -0.873
CH2CHCH2CH2CH3 1-pentene 8.783 9.650 -0.867
SiH4 Silane 3.912 4.777 -0.865
C5H8O Cyclopentanone 8.387 9.250 -0.863
C3H7NO dimethylformamide 6.949 7.809 -0.861
C3H8O2 Methane, dimethoxy- 6.840 7.700 -0.859
C6H10O cyclohexanone 10.203 11.061 -0.858
C10H22 Decane 18.252 19.100 -0.847
CH3COCH2CH3 2-Butanone 7.362 8.190 -0.828
C4H6O2 2,3-Butanedione 7.377 8.201 -0.824
N2O Nitrous oxide 2.182 2.998 -0.816
CH3NO2 Methane, nitro- 3.986 4.800 -0.814
C5H10 Cyclopentane 8.361 9.170 -0.809
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.261 8.049 -0.789
CH2CHCH2CH3 1-Butene 7.064 7.830 -0.766
CH2CHCH2CH2CH3 1-pentene 8.884 9.650 -0.765
B Boron atom 2.274 3.030 -0.756
CHONH2 formamide 3.335 4.080 -0.745
CHONH2 formamide 3.335 4.080 -0.745
CH3CH2CH2CH3 Butane 7.288 8.020 -0.732
SF6 Sulfur Hexafluoride 3.772 4.490 -0.718
C5H11N Piperidine 9.605 10.320 -0.714
NH3 Ammonia 1.399 2.103 -0.704
C Carbon atom 1.069 1.760 -0.691
C4H10O 1-Butanol 7.881 8.570 -0.688
HCN Hydrogen cyanide 1.921 2.593 -0.673
PH3 Phosphine 3.569 4.237 -0.667
CH3OH Methyl alcohol 2.544 3.210 -0.665
C8H18 Octane 14.576 15.239 -0.663
H2O Water 0.842 1.501 -0.659
CH3CH(CH3)CH3 Isobutane 7.362 8.009 -0.648
C3H7OC3H7 di-n-propyl ether 11.582 12.219 -0.638
C4H8O2 Ethyl acetate 7.990 8.620 -0.630
C7H16 heptane 12.750 13.371 -0.620
CH3NH2 methyl amine 3.138 3.754 -0.615
GeF4 Germanium tetrafluoride 3.436 4.050 -0.614
CH3COCH3 Acetone 5.669 6.270 -0.601
O2 Oxygen diatomic 0.979 1.562 -0.583
CO2 Carbon dioxide 1.935 2.507 -0.572
C3H5Cl 1-Propene, 3-chloro- 6.828 7.400 -0.572
NO Nitric oxide 1.126 1.698 -0.572
C3H7OH 1-Propanol 6.104 6.670 -0.566
SeF6 Selenium hexafluoride 4.782 5.320 -0.538
CH3F Methyl fluoride 2.012 2.540 -0.528
N Nitrogen atom 0.573 1.100 -0.527
O Oxygen atom 0.286 0.802 -0.516
C3H7OC3H7 di-n-propyl ether 11.707 12.219 -0.513
C2H6 Ethane 3.726 4.226 -0.500
C3H7ONO Propyl nitrite 8.006 8.500 -0.494
F2 Fluorine diatomic 0.671 1.160 -0.489
C6H5CN phenyl cyanide 11.507 11.981 -0.474
FCN Cyanogen fluoride 2.095 2.550 -0.455
C2H6 Ethane 3.800 4.226 -0.426
CO Carbon monoxide 1.536 1.953 -0.417
C3H7ONO Propyl nitrite 8.084 8.500 -0.416
HF Hydrogen fluoride 0.384 0.800 -0.416
CH4 Methane 2.035 2.448 -0.413
N2 Nitrogen diatomic 1.299 1.710 -0.411
F Fluorine atom 0.152 0.557 -0.405
C3H2N2 Malononitrile 5.445 5.790 -0.345
C3H8 Propane 5.580 5.921 -0.342
CH3CHO Acetaldehyde 3.969 4.278 -0.310
Ne Neon atom 0.083 0.381 -0.298
C6F6 hexafluorobenzene 9.455 9.580 -0.125
CO Carbon monoxide 1.837 1.953 -0.116
C12H10 biphenyl 19.669 19.640 0.029
Be Beryllium atom 6.127 5.600 0.527
B3N3H6 borazine 8.567 8.000 0.567
C24H12 Coronene 43.220 42.499 0.721
C10H8 Azulene 17.527 15.520 2.007
CaO Calcium monoxide 7.956 2.841 5.115