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Comparison of polarizabilities for mPW1PW91/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.395    
TiCl4 Titanium tetrachloride 11.133 15.001 -3.868
PBr3 Phosphorus tribromide 10.822 14.380 -3.557
C6H5Br bromobenzene 11.175 14.700 -3.525
C16H10 Pyrene 26.273 29.720 -3.447
CH2ClCH2CH3 Propane, 1-chloro- 6.557 10.000 -3.443
C2F6 hexafluoroethane 3.415 6.819 -3.404
CH2ClCH2CH3 Propane, 1-chloro- 6.615 10.000 -3.385
CHBr3 bromoform 8.541 11.840 -3.299
C14H10 Anthracene 23.847 26.700 -2.853
AsCl3 Arsenous trichloride 8.726 11.370 -2.644
CH2Br2 dibromomethane 6.057 8.680 -2.623
CH2ClCHCl2 1,1,2-trichloroethane 7.732 10.260 -2.528
CSe2 Carbon diselenide 8.753 11.269 -2.517
GeCl4 Germanium Tetrachloride 9.999 12.490 -2.491
CCl3CHO trichloroacetaldehyde 8.055 10.500 -2.445
CH2CHCHCH2 1,3-Butadiene 6.532 8.881 -2.349
HI Hydrogen iodide 3.202 5.453 -2.251
(CH3)3CC(CH3)3 tetramethylbutane 13.391 15.610 -2.219
Br2 Bromine diatomic 4.219 6.431 -2.212
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.205 8.401 -2.196
C2H3Br vinyl bromide 5.401 7.590 -2.189
HCCCl Chloroacetylene 3.920 6.070 -2.150
CH3I methyl iodide 5.194 7.325 -2.131
Li Lithium atom 22.215 24.330 -2.115
CHFCl2 fluorodichloromethane 4.506 6.611 -2.105
CH3CHBrCH3 i-propyl bromide 7.544 9.600 -2.056
Cl2 Chlorine diatomic 2.586 4.610 -2.024
C10H8 naphthalene 15.407 17.400 -1.993
C6H5OCH3 Anisole 11.146 13.100 -1.953
P Phosphorus atom 1.739 3.630 -1.891
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.121 8.000 -1.880
C9H20 Nonane 15.510 17.370 -1.860
C10H22 Decane 17.239 19.100 -1.860
C24H12 Coronene 40.645 42.499 -1.854
BrCN Cyanogen bromide 3.990 5.824 -1.834
CH3Br methyl bromide 3.784 5.610 -1.826
C6H15N triethylamine 11.604 13.380 -1.775
CF3Br Bromotrifluoromethane 3.905 5.650 -1.745
BeH2 beryllium dihydride 2.596 4.340 -1.745
C6H5CHCH2 Styrene 12.685 14.409 -1.724
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.796 6.499 -1.704
HBr hydrogen bromide 1.935 3.616 -1.681
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.828 6.499 -1.672
C6H4Cl2 1,3-dichlorobenzene 12.061 13.729 -1.669
C6H5OH phenol 9.267 10.909 -1.642
CH3CH2CH2Br n-propyl bromide 7.463 9.070 -1.607
C6H5F Fluorobenzene 8.599 10.200 -1.601
C2H5Br Ethyl bromide 5.691 7.280 -1.589
H2Se Hydrogen selenide 3.184 4.770 -1.586
C6H5Cl chlorobenzene 10.277 11.861 -1.584
C3H8O2 Methane, dimethoxy- 6.132 7.700 -1.567
CH2ClCH2OH 2-Chloroethanol 5.316 6.880 -1.565
C6H4O2 parabenzoquinone 9.678 11.229 -1.551
CH3CH2SH ethanethiol 5.842 7.380 -1.538
C6H12 Cyclohexane 9.524 11.000 -1.476
C6H12 hex-1-ene 10.182 11.650 -1.468
Cl Chlorine atom 0.721 2.180 -1.459
C2H8N2 Ethylenediamine 5.742 7.200 -1.458
C4H5N Pyrrole 6.487 7.940 -1.453
CH3CH2CH2CN Butanenitrile 6.949 8.400 -1.451
C8H18 Octane 13.789 15.239 -1.451
CH3CH2SH ethanethiol 5.937 7.380 -1.442
C6H10O cyclohexanone 9.631 11.061 -1.430
H2S Hydrogen sulfide 2.213 3.631 -1.417
CH2FCl fluorochloromethane 3.098 4.509 -1.411
CHCCH2CH3 1-Butyne 6.024 7.410 -1.386
C6H5CH3 toluene 10.497 11.861 -1.364
C3H7OC3H7 di-n-propyl ether 10.876 12.219 -1.343
NH2CH2CH2CH3 1-Propanamine 6.367 7.700 -1.333
C3H7NO dimethylformamide 6.497 7.809 -1.313
C5H8O Cyclopentanone 7.937 9.250 -1.312
CHF2Cl difluorochloromethane 3.137 4.440 -1.302
C7H16 heptane 12.073 13.371 -1.298
C4H6O2 2,3-Butanedione 6.915 8.201 -1.285
CH3CH2COOH Propanoic Acid 5.679 6.960 -1.281
CH2CHCH2CH2CH3 1-pentene 8.373 9.650 -1.277
C5H11N Piperidine 9.048 10.320 -1.271
CH3COCH2CH3 2-Butanone 6.927 8.190 -1.263
C3H4N2 1H-Imidazole 5.827 7.090 -1.263
HCl Hydrogen chloride 1.263 2.515 -1.251
C3H7OC3H7 di-n-propyl ether 10.974 12.219 -1.246
SF6 Sulfur Hexafluoride 3.274 4.490 -1.216
C5H10 Cyclopentane 7.956 9.170 -1.214
O3 Ozone 1.866 3.079 -1.213
C5H11N Piperidine 9.117 10.320 -1.203
C3H7ONO Propyl nitrite 7.312 8.500 -1.188
CH2CHCH2CH2CH3 1-pentene 8.463 9.650 -1.187
C4H8O2 Ethyl acetate 7.452 8.620 -1.167
SeF6 Selenium hexafluoride 4.166 5.320 -1.154
Ar Argon atom 0.520 1.664 -1.144
C4H10O 1-Butanol 7.426 8.570 -1.143
CH2CHCHO Acrolein 5.239 6.379 -1.140
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.915 8.049 -1.135
C3H7ONO Propyl nitrite 7.380 8.500 -1.119
N2H4 Hydrazine 2.344 3.460 -1.116
C4H2 Diacetylene 5.717 6.811 -1.094
CH2CHCH2CH3 1-Butene 6.745 7.830 -1.085
CH3CH2CH2CH3 Butane 6.935 8.020 -1.085
CH3NO2 Methane, nitro- 3.756 4.800 -1.044
C2N2 Cyanogen 3.983 5.015 -1.031
SiH4 Silane 3.749 4.777 -1.028
CH3CONH2 Acetamide 4.650 5.670 -1.019
CH3CH(CH3)CH3 Isobutane 6.998 8.009 -1.011
CHONH2 formamide 3.071 4.080 -1.009
CHONH2 formamide 3.071 4.080 -1.009
C12H10 biphenyl 18.643 19.640 -0.997
GeF4 Germanium tetrafluoride 3.056 4.050 -0.994
C6H5CN phenyl cyanide 10.989 11.981 -0.992
C3H5Cl 1-Propene, 3-chloro- 6.419 7.400 -0.981
C2H4 Ethylene 3.210 4.188 -0.978
NO2 Nitrogen dioxide 1.945 2.910 -0.966
CH3COCH3 Acetone 5.324 6.270 -0.945
N2O Nitrous oxide 2.074 2.998 -0.924
C3H7OH 1-Propanol 5.753 6.670 -0.917
PH3 Phosphine 3.387 4.237 -0.849
CH3OH Methyl alcohol 2.393 3.210 -0.817
CH3NH2 methyl amine 2.961 3.754 -0.793
NH3 Ammonia 1.314 2.103 -0.789
C6F6 hexafluorobenzene 8.847 9.580 -0.733
HCN Hydrogen cyanide 1.868 2.593 -0.726
H2O Water 0.782 1.501 -0.719
B Boron atom 2.324 3.030 -0.706
O2 Oxygen diatomic 0.890 1.562 -0.672
C2H6 Ethane 3.562 4.226 -0.665
CO2 Carbon dioxide 1.851 2.507 -0.656
C Carbon atom 1.112 1.760 -0.648
CH3F Methyl fluoride 1.902 2.540 -0.638
N Nitrogen atom 0.490 1.100 -0.610
C3H8 Propane 5.315 5.921 -0.607
C2H6 Ethane 3.632 4.226 -0.594
NO Nitric oxide 1.108 1.698 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.589
C3H2N2 Malononitrile 5.230 5.790 -0.560
CH3CHO Acetaldehyde 3.721 4.278 -0.557
FCN Cyanogen fluoride 2.005 2.550 -0.545
F2 Fluorine diatomic 0.650 1.160 -0.510
CH4 Methane 1.951 2.448 -0.497
CO Carbon monoxide 1.504 1.953 -0.449
HF Hydrogen fluoride 0.361 0.800 -0.439
N2 Nitrogen diatomic 1.280 1.710 -0.430
F Fluorine atom 0.151 0.557 -0.406
CO Carbon monoxide 1.624 1.953 -0.329
Ne Neon atom 0.083 0.381 -0.298
B3N3H6 borazine 8.048 8.000 0.047
Na Sodium atom 24.687 24.110 0.578
Be Beryllium atom 6.240 5.600 0.640
C10H8 Azulene 16.890 15.520 1.370
CaO Calcium monoxide 6.064 2.841 3.223