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Comparison of polarizabilities for mPW1PW91/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.311    
PBr3 Phosphorus tribromide 10.503 14.380 -3.876
C6H5Br bromobenzene 11.000 14.700 -3.700
CHBr3 bromoform 8.255 11.840 -3.585
C16H10 Pyrene 26.161 29.720 -3.559
CH2ClCH2CH3 Propane, 1-chloro- 6.445 10.000 -3.555
C2F6 hexafluoroethane 3.297 6.819 -3.522
CH2ClCH2CH3 Propane, 1-chloro- 6.504 10.000 -3.496
CSe2 Carbon diselenide 7.956 11.269 -3.313
GeCl4 Germanium Tetrachloride 9.300 12.490 -3.190
AsCl3 Arsenous trichloride 8.280 11.370 -3.090
C14H10 Anthracene 23.730 26.700 -2.970
CH2ClCHCl2 1,1,2-trichloroethane 7.478 10.260 -2.782
CH2Br2 dibromomethane 5.899 8.680 -2.781
CCl3CHO trichloroacetaldehyde 7.768 10.500 -2.732
CH2CHCHCH2 1,3-Butadiene 6.475 8.881 -2.406
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.017 8.401 -2.384
(CH3)3CC(CH3)3 tetramethylbutane 13.298 15.610 -2.312
C2H3Br vinyl bromide 5.287 7.590 -2.303
Br2 Bromine diatomic 4.155 6.431 -2.276
CH3CHBrCH3 i-propyl bromide 7.342 9.600 -2.258
CHFCl2 fluorodichloromethane 4.412 6.611 -2.198
HCCCl Chloroacetylene 3.883 6.070 -2.187
C10H8 naphthalene 15.303 17.400 -2.096
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.977 8.000 -2.023
C6H5OCH3 Anisole 11.093 13.100 -2.007
C24H12 Coronene 40.532 42.499 -1.968
Cl2 Chlorine diatomic 2.644 4.610 -1.966
BrCN Cyanogen bromide 3.869 5.824 -1.955
C9H20 Nonane 15.468 17.370 -1.902
C10H22 Decane 17.199 19.100 -1.901
C6H4Cl2 1,3-dichlorobenzene 11.843 13.729 -1.886
H2Se Hydrogen selenide 2.892 4.770 -1.878
C6H15N triethylamine 11.508 13.380 -1.871
CH3Br methyl bromide 3.742 5.610 -1.868
CF3Br Bromotrifluoromethane 3.786 5.650 -1.865
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.712 6.499 -1.787
C6H5CHCH2 Styrene 12.625 14.409 -1.785
BeH2 beryllium dihydride 2.571 4.340 -1.770
CH3CH2CH2Br n-propyl bromide 7.308 9.070 -1.762
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.755 6.499 -1.745
C6H5Cl chlorobenzene 10.140 11.861 -1.721
P Phosphorus atom 1.911 3.630 -1.719
C2H5Br Ethyl bromide 5.562 7.280 -1.719
C6H4O2 parabenzoquinone 9.511 11.229 -1.719
HBr hydrogen bromide 1.910 3.616 -1.705
C6H5OH phenol 9.206 10.909 -1.704
C6H5F Fluorobenzene 8.513 10.200 -1.687
CH3CH2SH ethanethiol 5.721 7.380 -1.659
CH2ClCH2OH 2-Chloroethanol 5.231 6.880 -1.649
CH3CH2SH ethanethiol 5.769 7.380 -1.610
C2H8N2 Ethylenediamine 5.632 7.200 -1.569
C3H8O2 Methane, dimethoxy- 6.146 7.700 -1.553
C4H5N Pyrrole 6.392 7.940 -1.547
C6H12 Cyclohexane 9.459 11.000 -1.540
C6H12 hex-1-ene 10.128 11.650 -1.522
CH3CH2CH2CN Butanenitrile 6.882 8.400 -1.518
C6H10O cyclohexanone 9.550 11.061 -1.511
C8H18 Octane 13.747 15.239 -1.492
SeF6 Selenium hexafluoride 3.851 5.320 -1.469
CH2FCl fluorochloromethane 3.075 4.509 -1.434
C6H5CH3 toluene 10.430 11.861 -1.431
CHCCH2CH3 1-Butyne 5.992 7.410 -1.418
H2S Hydrogen sulfide 2.220 3.631 -1.410
NH2CH2CH2CH3 1-Propanamine 6.293 7.700 -1.407
C5H8O Cyclopentanone 7.850 9.250 -1.400
C4H6O2 2,3-Butanedione 6.801 8.201 -1.399
C3H7OC3H7 di-n-propyl ether 10.829 12.219 -1.391
C3H4N2 1H-Imidazole 5.712 7.090 -1.378
CH3CH2COOH Propanoic Acid 5.602 6.960 -1.358
CHF2Cl difluorochloromethane 3.084 4.440 -1.356
CH3COCH2CH3 2-Butanone 6.845 8.190 -1.345
Cl Chlorine atom 0.836 2.180 -1.344
C7H16 heptane 12.029 13.371 -1.342
C5H11N Piperidine 8.980 10.320 -1.340
C3H7NO dimethylformamide 6.475 7.809 -1.335
CH2CHCH2CH2CH3 1-pentene 8.316 9.650 -1.334
O3 Ozone 1.771 3.079 -1.309
C3H7OC3H7 di-n-propyl ether 10.933 12.219 -1.287
C3H7ONO Propyl nitrite 7.215 8.500 -1.285
C5H11N Piperidine 9.059 10.320 -1.261
C5H10 Cyclopentane 7.910 9.170 -1.259
SF6 Sulfur Hexafluoride 3.249 4.490 -1.241
CH2CHCH2CH2CH3 1-pentene 8.408 9.650 -1.241
C4H8O2 Ethyl acetate 7.379 8.620 -1.241
HCl Hydrogen chloride 1.283 2.515 -1.232
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.833 8.049 -1.217
C3H7ONO Propyl nitrite 7.290 8.500 -1.210
CH2CHCHO Acrolein 5.175 6.379 -1.204
C4H10O 1-Butanol 7.393 8.570 -1.176
N2H4 Hydrazine 2.305 3.460 -1.156
C2N2 Cyanogen 3.876 5.015 -1.138
CH3NO2 Methane, nitro- 3.661 4.800 -1.138
CH2CHCH2CH3 1-Butene 6.693 7.830 -1.137
C6H5CN phenyl cyanide 10.859 11.981 -1.121
CH3CH2CH2CH3 Butane 6.899 8.020 -1.121
C3H5Cl 1-Propene, 3-chloro- 6.304 7.400 -1.096
C4H2 Diacetylene 5.730 6.811 -1.080
Ar Argon atom 0.585 1.664 -1.080
C12H10 biphenyl 18.568 19.640 -1.073
CHONH2 formamide 3.009 4.080 -1.071
CHONH2 formamide 3.009 4.080 -1.071
GeF4 Germanium tetrafluoride 2.980 4.050 -1.070
CH3CH(CH3)CH3 Isobutane 6.940 8.009 -1.069
NO2 Nitrogen dioxide 1.857 2.910 -1.053
C2H4 Ethylene 3.182 4.188 -1.006
N2O Nitrous oxide 2.017 2.998 -0.981
C3H7OH 1-Propanol 5.724 6.670 -0.946
C6F6 hexafluorobenzene 8.674 9.580 -0.906
CH3OH Methyl alcohol 2.402 3.210 -0.807
CH3NH2 methyl amine 2.950 3.754 -0.804
NH3 Ammonia 1.304 2.103 -0.798
PH3 Phosphine 3.459 4.237 -0.778
SiH4 Silane 4.010 4.777 -0.767
HCN Hydrogen cyanide 1.834 2.593 -0.759
B Boron atom 2.297 3.030 -0.733
O2 Oxygen diatomic 0.843 1.562 -0.719
H2O Water 0.785 1.501 -0.716
CO2 Carbon dioxide 1.797 2.507 -0.710
C Carbon atom 1.075 1.760 -0.685
C2H6 Ethane 3.551 4.226 -0.675
C3H2N2 Malononitrile 5.145 5.790 -0.645
NO Nitric oxide 1.054 1.698 -0.645
O2 Oxygen diatomic 0.918 1.562 -0.644
C3H8 Propane 5.282 5.921 -0.639
N Nitrogen atom 0.474 1.100 -0.626
CH3F Methyl fluoride 1.917 2.540 -0.623
CH3CHO Acetaldehyde 3.668 4.278 -0.610
C2H6 Ethane 3.618 4.226 -0.608
FCN Cyanogen fluoride 1.946 2.550 -0.604
H Hydrogen atom 0.095 0.667 -0.572
F2 Fluorine diatomic 0.617 1.160 -0.543
CO Carbon monoxide 1.436 1.953 -0.517
CH4 Methane 1.961 2.448 -0.487
N2 Nitrogen diatomic 1.223 1.710 -0.487
HF Hydrogen fluoride 0.371 0.800 -0.429
F Fluorine atom 0.138 0.557 -0.419
CO Carbon monoxide 1.572 1.953 -0.381
HD Deuterium hydride 0.446 0.791 -0.344
H2 Hydrogen diatomic 0.446 0.787 -0.341
D2 Deuterium diatomic 0.446 0.783 -0.337
Ne Neon atom 0.073 0.381 -0.308
He Helium atom 0.046 0.208 -0.162
H2+ Hydrogen cation 0.339 0.469 -0.131
B3N3H6 borazine 7.970 8.000 -0.031
Be Beryllium atom 6.292 5.600 0.692
C10H8 Azulene 16.767 15.520 1.247