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Comparison of polarizabilities for B3PW91/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.399    
C16H10 Pyrene 23.618 29.720 -6.102
C14H10 Anthracene 21.338 26.700 -5.362
PBr3 Phosphorus tribromide 10.096 14.380 -4.284
TiCl4 Titanium tetrachloride 10.925 15.001 -4.075
(CH3)3CC(CH3)3 tetramethylbutane 11.812 15.610 -3.798
CHBr3 bromoform 8.094 11.840 -3.746
C9H20 Nonane 13.903 17.370 -3.467
CSe2 Carbon diselenide 7.960 11.269 -3.309
C6H5CHCH2 Styrene 11.103 14.409 -3.307
CH2CHCHCH2 1,3-Butadiene 5.608 8.881 -3.273
GeCl4 Germanium Tetrachloride 9.248 12.490 -3.242
C12H10 biphenyl 16.403 19.640 -3.238
C6H5OCH3 Anisole 9.871 13.100 -3.228
AsCl3 Arsenous trichloride 8.203 11.370 -3.167
C6H15N triethylamine 10.252 13.380 -3.127
CH2ClCHCl2 1,1,2-trichloroethane 7.171 10.260 -3.090
CCl3CHO trichloroacetaldehyde 7.470 10.500 -3.031
C6H4Cl2 1,3-dichlorobenzene 10.808 13.729 -2.921
C8H18 Octane 12.345 15.239 -2.895
C6H5OH phenol 8.063 10.909 -2.846
C6H5Cl chlorobenzene 9.068 11.861 -2.792
C6H5F Fluorobenzene 7.437 10.200 -2.763
C6H4O2 parabenzoquinone 8.487 11.229 -2.742
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.664 8.401 -2.737
C6H5CH3 toluene 9.170 11.861 -2.690
C6H12 hex-1-ene 9.004 11.650 -2.646
C7H16 heptane 10.790 13.371 -2.581
C3H7OC3H7 di-n-propyl ether 9.775 12.219 -2.445
C6H10O cyclohexanone 8.627 11.061 -2.434
C6H5CN phenyl cyanide 9.598 11.981 -2.382
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.620 8.000 -2.380
CHFCl2 fluorodichloromethane 4.285 6.611 -2.326
C2H8N2 Ethylenediamine 4.880 7.200 -2.320
C3H7OC3H7 di-n-propyl ether 9.902 12.219 -2.318
CH2CHCH2CH2CH3 1-pentene 7.339 9.650 -2.311
Br2 Bromine diatomic 4.128 6.431 -2.303
C5H11N Piperidine 8.075 10.320 -2.245
CH2CHCH2CH2CH3 1-pentene 7.446 9.650 -2.204
C5H11N Piperidine 8.147 10.320 -2.172
C5H8O Cyclopentanone 7.088 9.250 -2.162
C4H6O2 2,3-Butanedione 6.039 8.201 -2.162
BrCN Cyanogen bromide 3.668 5.824 -2.156
C3H8O2 Methane, dimethoxy- 5.555 7.700 -2.145
NH2CH2CH2CH3 1-Propanamine 5.556 7.700 -2.143
CH3CH2SH ethanethiol 5.238 7.380 -2.142
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.374 6.499 -2.126
CF3Br Bromotrifluoromethane 3.529 5.650 -2.121
CH3I methyl iodide 5.215 7.325 -2.110
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.394 6.499 -2.105
CH3COCH2CH3 2-Butanone 6.092 8.190 -2.098
C4H2 Diacetylene 4.734 6.811 -2.076
C3H7NO dimethylformamide 5.736 7.809 -2.073
CH3Br methyl bromide 3.576 5.610 -2.034
Cl2 Chlorine diatomic 2.581 4.610 -2.029
CH2ClCH2OH 2-Chloroethanol 4.858 6.880 -2.022
SeF6 Selenium hexafluoride 3.298 5.320 -2.022
HI Hydrogen iodide 3.472 5.453 -1.982
CH3CH2COOH Propanoic Acid 4.985 6.960 -1.976
SF6 Sulfur Hexafluoride 2.528 4.490 -1.962
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.090 8.049 -1.959
CH2CHCH2CH3 1-Butene 5.889 7.830 -1.941
C4H8O2 Ethyl acetate 6.684 8.620 -1.935
H2Se Hydrogen selenide 2.846 4.770 -1.924
C3H8O2 Methane, dimethoxy- 5.779 7.700 -1.920
C4H10O 1-Butanol 6.653 8.570 -1.916
CH2CHCHO Acrolein 4.503 6.379 -1.876
CH3CH2CH2CH3 Butane 6.147 8.020 -1.872
CH3CH(CH3)CH3 Isobutane 6.149 8.009 -1.860
C3H7ONO Propyl nitrite 6.668 8.500 -1.832
HBr hydrogen bromide 1.927 3.616 -1.689
C3H7ONO Propyl nitrite 6.824 8.500 -1.676
C3H5Cl 1-Propene, 3-chloro- 5.748 7.400 -1.652
C2N2 Cyanogen 3.381 5.015 -1.633
CH2FCl fluorochloromethane 2.904 4.509 -1.605
H2S Hydrogen sulfide 2.032 3.631 -1.599
CHONH2 formamide 2.526 4.080 -1.553
CHONH2 formamide 2.527 4.080 -1.553
CHF2Cl difluorochloromethane 2.888 4.440 -1.552
SiH4 Silane 3.250 4.777 -1.528
C3H7OH 1-Propanol 5.143 6.670 -1.527
CH3NO2 Methane, nitro- 3.310 4.800 -1.490
C2H4 Ethylene 2.710 4.188 -1.478
GeF4 Germanium tetrafluoride 2.609 4.050 -1.441
Cl Chlorine atom 0.780 2.180 -1.400
HCl Hydrogen chloride 1.189 2.515 -1.326
NO2 Nitrogen dioxide 1.617 2.910 -1.293
C3H2N2 Malononitrile 4.516 5.790 -1.274
PH3 Phosphine 2.963 4.237 -1.273
N2O Nitrous oxide 1.752 2.998 -1.246
CH3NH2 methyl amine 2.561 3.754 -1.193
NH3 Ammonia 0.949 2.103 -1.153
Ar Argon atom 0.579 1.664 -1.085
C2H6 Ethane 3.149 4.226 -1.077
HCN Hydrogen cyanide 1.520 2.593 -1.074
CH3OH Methyl alcohol 2.145 3.210 -1.064
CH3CHO Acetaldehyde 3.222 4.278 -1.056
CO2 Carbon dioxide 1.536 2.507 -0.972
H2O Water 0.615 1.501 -0.886
FCN Cyanogen fluoride 1.669 2.550 -0.881
B Boron atom 2.172 3.030 -0.858
O2 Oxygen diatomic 0.720 1.562 -0.842
CH3F Methyl fluoride 1.698 2.540 -0.842
NO Nitric oxide 0.882 1.698 -0.817
O2 Oxygen diatomic 0.795 1.562 -0.766
CH4 Methane 1.718 2.448 -0.730
CO Carbon monoxide 1.250 1.953 -0.703
N2 Nitrogen diatomic 1.025 1.710 -0.685
F2 Fluorine diatomic 0.482 1.160 -0.678
O Oxygen atom 0.187 0.802 -0.615
HF Hydrogen fluoride 0.254 0.800 -0.546
C10H8 Azulene 15.008 15.520 -0.512
F Fluorine atom 0.068 0.557 -0.489
CO Carbon monoxide 1.517 1.953 -0.436
Ne Neon atom 0.018 0.381 -0.363
Li Lithium atom 24.471 24.330 0.141
Be Beryllium atom 6.022 5.600 0.422
Na Sodium atom 25.357 24.110 1.248
CaO Calcium monoxide 13.076 2.841 10.235