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Comparison of polarizabilities for B3PW91/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.943    
TiCl4 Titanium tetrachloride 11.303 15.001 -3.698
PBr3 Phosphorus tribromide 10.966 14.380 -3.414
C16H10 Pyrene 26.484 29.720 -3.236
CHBr3 bromoform 8.629 11.840 -3.211
C14H10 Anthracene 24.045 26.700 -2.655
AsCl3 Arsenous trichloride 8.838 11.370 -2.532
CSe2 Carbon diselenide 8.768 11.269 -2.501
CH2ClCHCl2 1,1,2-trichloroethane 7.819 10.260 -2.441
GeCl4 Germanium Tetrachloride 10.146 12.490 -2.345
CCl3CHO trichloroacetaldehyde 8.164 10.500 -2.337
CH2CHCHCH2 1,3-Butadiene 6.574 8.881 -2.307
HI Hydrogen iodide 3.210 5.453 -2.244
Li Lithium atom 22.133 24.330 -2.197
Br2 Bromine diatomic 4.236 6.431 -2.195
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.273 8.401 -2.128
(CH3)3CC(CH3)3 tetramethylbutane 13.500 15.610 -2.110
CH3I methyl iodide 5.215 7.325 -2.110
CHFCl2 fluorodichloromethane 4.557 6.611 -2.053
Cl2 Chlorine diatomic 2.603 4.610 -2.007
C6H5OCH3 Anisole 11.233 13.100 -1.866
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.171 8.000 -1.829
BrCN Cyanogen bromide 4.016 5.824 -1.807
CH3Br methyl bromide 3.805 5.610 -1.805
C9H20 Nonane 15.638 17.370 -1.732
CF3Br Bromotrifluoromethane 3.947 5.650 -1.704
HBr hydrogen bromide 1.940 3.616 -1.675
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.837 6.499 -1.662
C6H15N triethylamine 11.718 13.380 -1.661
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.869 6.499 -1.630
C6H5CHCH2 Styrene 12.783 14.409 -1.626
C6H5OH phenol 9.325 10.909 -1.584
H2Se Hydrogen selenide 3.197 4.770 -1.573
C6H4Cl2 1,3-dichlorobenzene 12.162 13.729 -1.567
C6H5F Fluorobenzene 8.651 10.200 -1.549
CH2ClCH2OH 2-Chloroethanol 5.359 6.880 -1.521
C6H5Cl chlorobenzene 10.348 11.861 -1.513
C3H8O2 Methane, dimethoxy- 6.196 7.700 -1.504
C6H4O2 parabenzoquinone 9.745 11.229 -1.484
Cl Chlorine atom 0.721 2.180 -1.459
C2H8N2 Ethylenediamine 5.793 7.200 -1.408
H2S Hydrogen sulfide 2.228 3.631 -1.402
C6H12 hex-1-ene 10.256 11.650 -1.395
CH3CH2SH ethanethiol 5.985 7.380 -1.394
CH2FCl fluorochloromethane 3.127 4.509 -1.383
C6H10O cyclohexanone 9.709 11.061 -1.351
C8H18 Octane 13.900 15.239 -1.339
C3H8O2 Methane, dimethoxy- 6.394 7.700 -1.306
C6H5CH3 toluene 10.562 11.861 -1.299
NH2CH2CH2CH3 1-Propanamine 6.419 7.700 -1.281
CHF2Cl difluorochloromethane 3.171 4.440 -1.268
C5H8O Cyclopentanone 7.998 9.250 -1.251
C3H7NO dimethylformamide 6.559 7.809 -1.250
C3H7OC3H7 di-n-propyl ether 10.973 12.219 -1.246
HCl Hydrogen chloride 1.269 2.515 -1.246
CH3CH2COOH Propanoic Acid 5.729 6.960 -1.232
C4H6O2 2,3-Butanedione 6.977 8.201 -1.223
CH2CHCH2CH2CH3 1-pentene 8.429 9.650 -1.221
CH3COCH2CH3 2-Butanone 6.978 8.190 -1.212
C7H16 heptane 12.167 13.371 -1.203
C5H11N Piperidine 9.124 10.320 -1.196
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
C3H7OC3H7 di-n-propyl ether 11.074 12.219 -1.145
Ar Argon atom 0.521 1.664 -1.143
CH2CHCH2CH2CH3 1-pentene 8.522 9.650 -1.128
C5H11N Piperidine 9.193 10.320 -1.127
CH2CHCHO Acrolein 5.276 6.379 -1.103
C3H7ONO Propyl nitrite 7.403 8.500 -1.097
C4H8O2 Ethyl acetate 7.524 8.620 -1.096
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.963 8.049 -1.086
C4H10O 1-Butanol 7.486 8.570 -1.083
SeF6 Selenium hexafluoride 4.256 5.320 -1.064
C4H2 Diacetylene 5.757 6.811 -1.053
CH2CHCH2CH3 1-Butene 6.787 7.830 -1.043
CH3CH2CH2CH3 Butane 6.985 8.020 -1.035
C3H7ONO Propyl nitrite 7.469 8.500 -1.031
CH3NO2 Methane, nitro- 3.784 4.800 -1.016
C2N2 Cyanogen 4.013 5.015 -1.001
SiH4 Silane 3.779 4.777 -0.999
CHONH2 formamide 3.100 4.080 -0.980
CHONH2 formamide 3.100 4.080 -0.979
C2H4 Ethylene 3.222 4.188 -0.966
CH3CH(CH3)CH3 Isobutane 7.049 8.009 -0.960
NO2 Nitrogen dioxide 1.952 2.910 -0.958
GeF4 Germanium tetrafluoride 3.105 4.050 -0.945
C3H5Cl 1-Propene, 3-chloro- 6.475 7.400 -0.926
C6H5CN phenyl cyanide 11.065 11.981 -0.915
CH3COCH3 Acetone 5.368 6.270 -0.901
N2O Nitrous oxide 2.122 2.998 -0.876
C3H7OH 1-Propanol 5.798 6.670 -0.871
C12H10 biphenyl 18.781 19.640 -0.859
PH3 Phosphine 3.418 4.237 -0.818
CH3OH Methyl alcohol 2.411 3.210 -0.799
NH3 Ammonia 1.320 2.103 -0.782
CH3NH2 methyl amine 2.982 3.754 -0.772
HCN Hydrogen cyanide 1.879 2.593 -0.714
H2O Water 0.787 1.501 -0.714
B Boron atom 2.328 3.030 -0.702
O2 Oxygen diatomic 0.893 1.562 -0.669
C2H6 Ethane 3.584 4.226 -0.642
CO2 Carbon dioxide 1.865 2.507 -0.642
CH3F Methyl fluoride 1.915 2.540 -0.625
O2 Oxygen diatomic 0.973 1.562 -0.589
NO Nitric oxide 1.111 1.698 -0.587
FCN Cyanogen fluoride 2.020 2.550 -0.530
CH3CHO Acetaldehyde 3.752 4.278 -0.526
C3H2N2 Malononitrile 5.265 5.790 -0.524
O Oxygen atom 0.290 0.802 -0.512
F2 Fluorine diatomic 0.652 1.160 -0.508
CH4 Methane 1.961 2.448 -0.487
CO Carbon monoxide 1.513 1.953 -0.440
HF Hydrogen fluoride 0.363 0.800 -0.437
N2 Nitrogen diatomic 1.286 1.710 -0.424
F Fluorine atom 0.151 0.557 -0.406
Ne Neon atom 0.083 0.381 -0.298
CO Carbon monoxide 1.656 1.953 -0.297
Na Sodium atom 24.098 24.110 -0.011
Be Beryllium atom 6.276 5.600 0.676
C10H8 Azulene 16.976 15.520 1.456
CaO Calcium monoxide 6.269 2.841 3.429