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Comparison of polarizabilities for BLYP/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.047    
Na Sodium atom 20.162 24.110 -3.947
Li Lithium atom 20.436 24.330 -3.894
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
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
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
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
C6H5F Fluorobenzene 8.979 10.200 -1.221
CH2ClCH2OH 2-Chloroethanol 5.668 6.880 -1.212
CH2FCl fluorochloromethane 3.314 4.509 -1.195
HCl Hydrogen chloride 1.322 2.515 -1.193
C6H5OH phenol 9.724 10.909 -1.185
Ar Argon atom 0.525 1.664 -1.139
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
C6H4Cl2 1,3-dichlorobenzene 12.743 13.729 -0.986
C9H20 Nonane 16.412 17.370 -0.959
NH2CH2CH2CH3 1-Propanamine 6.762 7.700 -0.937
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
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
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
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
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
CH3CHO Acetaldehyde 3.969 4.278 -0.310
Ne Neon atom 0.083 0.381 -0.298
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
C10H8 Azulene 17.527 15.520 2.007
CaO Calcium monoxide 7.956 2.841 5.115