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Comparison of polarizabilities for BLYP/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.828    
C16H10 Pyrene 24.613 29.720 -5.107
C14H10 Anthracene 22.287 26.700 -4.413
C6H5Br bromobenzene 10.296 14.700 -4.404
CH2ClCH2CH3 Propane, 1-chloro- 6.067 10.000 -3.933
CH2ClCH2CH3 Propane, 1-chloro- 6.161 10.000 -3.839
C2F6 hexafluoroethane 3.017 6.819 -3.802
PBr3 Phosphorus tribromide 10.628 14.380 -3.752
C24H12 Coronene 38.903 42.499 -3.596
(CH3)3CC(CH3)3 tetramethylbutane 12.133 15.610 -3.477
TiCl4 Titanium tetrachloride 11.552 15.001 -3.449
CHBr3 bromoform 8.476 11.840 -3.364
C10H8 naphthalene 14.069 17.400 -3.330
CSe2 Carbon diselenide 7.940 11.269 -3.330
C10H22 Decane 15.951 19.100 -3.148
CH2CHCHCH2 1,3-Butadiene 5.767 8.881 -3.114
C9H20 Nonane 14.324 17.370 -3.046
C6H5CHCH2 Styrene 11.531 14.409 -2.878
C6H5OCH3 Anisole 10.287 13.100 -2.812
AsCl3 Arsenous trichloride 8.620 11.370 -2.750
C6H15N triethylamine 10.638 13.380 -2.742
CH2Br2 dibromomethane 5.971 8.680 -2.709
CH2ClCHCl2 1,1,2-trichloroethane 7.560 10.260 -2.700
CH3CHBrCH3 i-propyl bromide 6.939 9.600 -2.661
HCCCl Chloroacetylene 3.459 6.070 -2.611
GeCl4 Germanium Tetrachloride 9.882 12.490 -2.608
C2H3Br vinyl bromide 5.001 7.590 -2.589
C8H18 Octane 12.703 15.239 -2.536
C6H5OH phenol 8.384 10.909 -2.525
C6H5F Fluorobenzene 7.690 10.200 -2.510
C12H10 biphenyl 17.143 19.640 -2.497
CCl3CHO trichloroacetaldehyde 8.007 10.500 -2.493
C6H4Cl2 1,3-dichlorobenzene 11.246 13.729 -2.484
C6H5Cl chlorobenzene 9.379 11.861 -2.482
C6H4O2 parabenzoquinone 8.785 11.229 -2.444
C6H5CH3 toluene 9.442 11.861 -2.419
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.002 8.401 -2.399
C6H12 hex-1-ene 9.255 11.650 -2.395
Na Sodium atom 21.789 24.110 -2.320
C4H5N Pyrrole 5.624 7.940 -2.316
C7H16 heptane 11.089 13.371 -2.282
C6H12 Cyclohexane 8.726 11.000 -2.274
Br2 Bromine diatomic 4.180 6.431 -2.252
Li Lithium atom 22.102 24.330 -2.228
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.820 8.000 -2.181
C6H10O cyclohexanone 8.906 11.061 -2.154
CH2CHCH2CH2CH3 1-pentene 7.519 9.650 -2.131
CH3CH2CH2Br n-propyl bromide 6.962 9.070 -2.108
C3H7OC3H7 di-n-propyl ether 10.129 12.219 -2.091
CH3CH2CH2CN Butanenitrile 6.314 8.400 -2.086
CHCCH2CH3 1-Butyne 5.328 7.410 -2.082
CHFCl2 fluorodichloromethane 4.539 6.611 -2.072
BrCN Cyanogen bromide 3.758 5.824 -2.066
CH3CH2SH ethanethiol 5.331 7.380 -2.049
C6H5CN phenyl cyanide 9.944 11.981 -2.037
C2H8N2 Ethylenediamine 5.176 7.200 -2.024
CH3I methyl iodide 5.302 7.325 -2.023
CH2CHCH2CH2CH3 1-pentene 7.636 9.650 -2.014
CH3CH2SH ethanethiol 5.369 7.380 -2.010
P Phosphorus atom 1.642 3.630 -1.988
C3H4N2 1H-Imidazole 5.114 7.090 -1.976
CH3Br methyl bromide 3.636 5.610 -1.974
HI Hydrogen iodide 3.482 5.453 -1.971
C2H5Br Ethyl bromide 5.317 7.280 -1.963
C5H11N Piperidine 8.357 10.320 -1.963
Cl2 Chlorine diatomic 2.657 4.610 -1.953
C3H7OC3H7 di-n-propyl ether 10.273 12.219 -1.946
C4H2 Diacetylene 4.866 6.811 -1.945
C5H8O Cyclopentanone 7.307 9.250 -1.942
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.567 6.499 -1.932
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.570 6.499 -1.929
NH2CH2CH2CH3 1-Propanamine 5.771 7.700 -1.929
CF3Br Bromotrifluoromethane 3.734 5.650 -1.916
C4H6O2 2,3-Butanedione 6.286 8.201 -1.915
H2Se Hydrogen selenide 2.856 4.770 -1.915
C5H10 Cyclopentane 7.262 9.170 -1.908
CH3COCH2CH3 2-Butanone 6.294 8.190 -1.896
C4H6O2 2,3-Butanedione 6.349 8.201 -1.851
C3H7NO dimethylformamide 5.989 7.809 -1.820
CH2ClCH2OH 2-Chloroethanol 5.072 6.880 -1.808
CH2CHCH2CH3 1-Butene 6.024 7.830 -1.807
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.251 8.049 -1.799
CH3CH2COOH Propanoic Acid 5.215 6.960 -1.745
CH3CH2CH2CH3 Butane 6.275 8.020 -1.744
CH2CHCHO Acrolein 4.642 6.379 -1.737
CH3CH(CH3)CH3 Isobutane 6.281 8.009 -1.728
C4H10O 1-Butanol 6.886 8.570 -1.684
HBr hydrogen bromide 1.936 3.616 -1.680
SF6 Sulfur Hexafluoride 2.822 4.490 -1.668
SeF6 Selenium hexafluoride 3.657 5.320 -1.663
C4H8O2 Ethyl acetate 6.996 8.620 -1.624
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
H2S Hydrogen sulfide 2.046 3.631 -1.584
C2N2 Cyanogen 3.459 5.015 -1.555
Xe Xenon atom 2.469 4.005 -1.537
SiH4 Silane 3.282 4.777 -1.496
C3H7ONO Propyl nitrite 7.035 8.500 -1.465
CH2FCl fluorochloromethane 3.046 4.509 -1.463
C2H4 Ethylene 2.739 4.188 -1.449
C3H5Cl 1-Propene, 3-chloro- 5.983 7.400 -1.417
O3 Ozone 1.674 3.079 -1.406
CHONH2 formamide 2.680 4.080 -1.399
CHONH2 formamide 2.680 4.080 -1.399
Cl Chlorine atom 0.783 2.180 -1.397
CHF2Cl difluorochloromethane 3.080 4.440 -1.359
N2H4 Hydrazine 2.101 3.460 -1.359
CH3NO2 Methane, nitro- 3.446 4.800 -1.354
C3H7OH 1-Propanol 5.321 6.670 -1.349
HCl Hydrogen chloride 1.204 2.515 -1.311
C3H7ONO Propyl nitrite 7.216 8.500 -1.284
NO2 Nitrogen dioxide 1.650 2.910 -1.261
PH3 Phosphine 2.978 4.237 -1.258
C6F6 hexafluorobenzene 8.322 9.580 -1.258
N2O Nitrous oxide 1.783 2.998 -1.215
C3H2N2 Malononitrile 4.645 5.790 -1.144
C3H8 Propane 4.780 5.921 -1.141
GeF4 Germanium tetrafluoride 2.937 4.050 -1.113
Ar Argon atom 0.583 1.664 -1.081
CH3NH2 methyl amine 2.680 3.754 -1.074
NH3 Ammonia 1.050 2.103 -1.053
HCN Hydrogen cyanide 1.543 2.593 -1.051
C2H6 Ethane 3.192 4.226 -1.034
CH3OH Methyl alcohol 2.236 3.210 -0.973
C2H6 Ethane 3.257 4.226 -0.969
CH3CHO Acetaldehyde 3.327 4.278 -0.951
B Boron atom 2.090 3.030 -0.940
CO2 Carbon dioxide 1.586 2.507 -0.922
C Carbon atom 0.901 1.760 -0.859
H2O Water 0.673 1.501 -0.828
FCN Cyanogen fluoride 1.725 2.550 -0.825
NO Nitric oxide 0.892 1.698 -0.806
CH3F Methyl fluoride 1.754 2.540 -0.786
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.730 2.448 -0.718
CO Carbon monoxide 1.257 1.953 -0.696
F2 Fluorine diatomic 0.478 1.160 -0.682
N2 Nitrogen diatomic 1.031 1.710 -0.679
N Nitrogen atom 0.442 1.100 -0.658
O Oxygen atom 0.181 0.802 -0.621
B3N3H6 borazine 7.423 8.000 -0.577
HF Hydrogen fluoride 0.275 0.800 -0.525
F Fluorine atom 0.068 0.557 -0.489
Ne Neon atom 0.018 0.381 -0.363
CO Carbon monoxide 1.642 1.953 -0.311
C10H8 Azulene 15.414 15.520 -0.106
Be Beryllium atom 5.771 5.600 0.171
CaO Calcium monoxide 11.931 2.841 9.090