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Comparison of polarizabilities for mPW1PW91/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.483    
C16H10 Pyrene 23.400 29.720 -6.320
C24H12 Coronene 36.607 42.499 -5.892
C14H10 Anthracene 21.133 26.700 -5.567
C6H5Br bromobenzene 9.315 14.700 -5.385
CHBr3 bromoform 6.688 11.840 -5.152
TiCl4 Titanium tetrachloride 10.282 15.001 -4.718
CH2ClCH2CH3 Propane, 1-chloro- 5.744 10.000 -4.256
CSe2 Carbon diselenide 7.083 11.269 -4.187
CH2ClCH2CH3 Propane, 1-chloro- 5.839 10.000 -4.161
PBr3 Phosphorus tribromide 10.267 14.380 -4.113
C2F6 hexafluoroethane 2.740 6.819 -4.080
CH2Br2 dibromomethane 4.708 8.680 -3.972
C10H8 naphthalene 13.470 17.400 -3.929
(CH3)3CC(CH3)3 tetramethylbutane 11.729 15.610 -3.880
C10H22 Decane 15.353 19.100 -3.746
GeCl4 Germanium Tetrachloride 8.877 12.490 -3.613
C9H20 Nonane 13.800 17.370 -3.570
HI Hydrogen iodide 1.920 5.453 -3.533
Xe Xenon atom 0.524 4.005 -3.481
CH3I methyl iodide 3.871 7.325 -3.454
C6H5CHCH2 Styrene 10.989 14.409 -3.421
CH3CHBrCH3 i-propyl bromide 6.194 9.600 -3.406
CH2ClCHCl2 1,1,2-trichloroethane 6.876 10.260 -3.385
C12H10 biphenyl 16.256 19.640 -3.384
CCl3CHO trichloroacetaldehyde 7.159 10.500 -3.341
C6H5OCH3 Anisole 9.778 13.100 -3.322
C6H4Cl2 1,3-dichlorobenzene 10.414 13.729 -3.315
CH2CHCHCH2 1,3-Butadiene 5.566 8.881 -3.315
C2H3Br vinyl bromide 4.283 7.590 -3.307
Br2 Bromine diatomic 3.148 6.431 -3.284
C6H15N triethylamine 10.161 13.380 -3.219
C6H5Cl chlorobenzene 8.839 11.861 -3.022
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.414 8.401 -2.986
C8H18 Octane 12.254 15.239 -2.985
AsCl3 Arsenous trichloride 8.386 11.370 -2.985
C6H5NH2 aniline 8.615 11.581 -2.966
HCCCl Chloroacetylene 3.140 6.070 -2.930
C6H5OH phenol 7.995 10.909 -2.915
CH3CH2CH2Br n-propyl bromide 6.199 9.070 -2.871
C6H5F Fluorobenzene 7.379 10.200 -2.821
C6H4O2 parabenzoquinone 8.429 11.229 -2.801
BrCN Cyanogen bromide 3.029 5.824 -2.795
C6H5CH3 toluene 9.101 11.861 -2.759
C6H12 hex-1-ene 8.940 11.650 -2.710
C7H16 heptane 10.708 13.371 -2.662
C2H5Br Ethyl bromide 4.620 7.280 -2.661
CF3Br Bromotrifluoromethane 2.993 5.650 -2.657
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.357 8.000 -2.644
CH3Br methyl bromide 2.982 5.610 -2.628
C6H12 Cyclohexane 8.465 11.000 -2.535
CHFCl2 fluorodichloromethane 4.078 6.611 -2.532
C3H7OC3H7 di-n-propyl ether 9.690 12.219 -2.530
C4H5N Pyrrole 5.417 7.940 -2.522
C6H10O cyclohexanone 8.560 11.061 -2.501
C6H5CN phenyl cyanide 9.522 11.981 -2.459
HBr hydrogen bromide 1.160 3.616 -2.455
H2Se Hydrogen selenide 2.345 4.770 -2.425
C3H7OC3H7 di-n-propyl ether 9.813 12.219 -2.406
C2H8N2 Ethylenediamine 4.826 7.200 -2.374
CH2CHCH2CH2CH3 1-pentene 7.289 9.650 -2.361
C5H11N Piperidine 8.008 10.320 -2.312
CH3CH2CH2CN Butanenitrile 6.107 8.400 -2.293
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.229 6.499 -2.271
CH2CHCH2CH2CH3 1-pentene 7.395 9.650 -2.255
CHCCH2CH3 1-Butyne 5.159 7.410 -2.251
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.252 6.499 -2.247
C5H11N Piperidine 8.077 10.320 -2.242
C4H6O2 2,3-Butanedione 5.983 8.201 -2.217
C3H8O2 Methane, dimethoxy- 5.484 7.700 -2.216
C5H8O Cyclopentanone 7.035 9.250 -2.215
C3H4N2 1H-Imidazole 4.879 7.090 -2.210
NH2CH2CH2CH3 1-Propanamine 5.508 7.700 -2.192
CH3CH2SH ethanethiol 5.199 7.380 -2.180
CH2ClCH2OH 2-Chloroethanol 4.705 6.880 -2.175
CH3CH2SH ethanethiol 5.208 7.380 -2.172
CH3COCH2CH3 2-Butanone 6.042 8.190 -2.148
C3H7NO dimethylformamide 5.677 7.809 -2.132
Cl2 Chlorine diatomic 2.478 4.610 -2.132
C5H10 Cyclopentane 7.052 9.170 -2.117
C4H2 Diacetylene 4.700 6.811 -2.111
BeH2 beryllium dihydride 2.278 4.340 -2.062
CH3CH2COOH Propanoic Acid 4.936 6.960 -2.024
SeF6 Selenium hexafluoride 3.306 5.320 -2.014
C4H8O2 Ethyl acetate 6.614 8.620 -2.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.048 8.049 -2.001
P Phosphorus atom 1.632 3.630 -1.998
CH2CHCH2CH3 1-Butene 5.850 7.830 -1.980
C4H10O 1-Butanol 6.598 8.570 -1.971
C3H7ONO Propyl nitrite 6.585 8.500 -1.915
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.470 6.379 -1.909
CH3CH(CH3)CH3 Isobutane 6.106 8.009 -1.903
C6F6 hexafluorobenzene 7.749 9.580 -1.831
C3H7ONO Propyl nitrite 6.742 8.500 -1.758
GeF4 Germanium tetrafluoride 2.303 4.050 -1.747
Cl Chlorine atom 0.440 2.180 -1.740
CH2FCl fluorochloromethane 2.783 4.509 -1.727
C3H5Cl 1-Propene, 3-chloro- 5.679 7.400 -1.722
H2S Hydrogen sulfide 1.932 3.631 -1.698
CHF2Cl difluorochloromethane 2.779 4.440 -1.661
C2N2 Cyanogen 3.362 5.015 -1.653
HCl Hydrogen chloride 0.932 2.515 -1.582
N2H4 Hydrazine 1.878 3.460 -1.582
CHONH2 formamide 2.498 4.080 -1.581
CHONH2 formamide 2.499 4.080 -1.581
C3H7OH 1-Propanol 5.099 6.670 -1.570
C2H4 Ethylene 2.697 4.188 -1.491
SiH4 Silane 3.305 4.777 -1.473
Ar Argon atom 0.212 1.664 -1.452
O3 Ozone 1.646 3.079 -1.433
C3H2N2 Malononitrile 4.485 5.790 -1.304
NO2 Nitrogen dioxide 1.613 2.910 -1.297
SF6 Sulfur Hexafluoride 3.219 4.490 -1.271
C3H8 Propane 4.664 5.921 -1.257
N2O Nitrous oxide 1.745 2.998 -1.253
PH3 Phosphine 3.003 4.237 -1.233
CH3NH2 methyl amine 2.533 3.754 -1.220
NH3 Ammonia 0.939 2.103 -1.164
C2H6 Ethane 3.130 4.226 -1.097
CH3OH Methyl alcohol 2.123 3.210 -1.087
CH3CHO Acetaldehyde 3.194 4.278 -1.084
HCN Hydrogen cyanide 1.512 2.593 -1.081
C2H6 Ethane 3.194 4.226 -1.032
B3N3H6 borazine 7.016 8.000 -0.985
CO2 Carbon dioxide 1.526 2.507 -0.982
H2O Water 0.607 1.501 -0.894
FCN Cyanogen fluoride 1.657 2.550 -0.893
CH3F Methyl fluoride 1.681 2.540 -0.858
B Boron atom 2.180 3.030 -0.850
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.879 1.698 -0.819
C Carbon atom 0.963 1.760 -0.797
O2 Oxygen diatomic 0.798 1.562 -0.764
N Nitrogen atom 0.347 1.100 -0.753
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.246 1.953 -0.707
N2 Nitrogen diatomic 1.023 1.710 -0.687
F2 Fluorine diatomic 0.485 1.160 -0.676
O Oxygen atom 0.187 0.802 -0.615
C10H8 Azulene 14.915 15.520 -0.605
HF Hydrogen fluoride 0.252 0.800 -0.548
F Fluorine atom 0.068 0.557 -0.489
CO Carbon monoxide 1.488 1.953 -0.465
Ne Neon atom 0.018 0.381 -0.363
Li Lithium atom 24.403 24.330 0.073
Be Beryllium atom 6.026 5.600 0.426
Na Sodium atom 25.569 24.110 1.460
CaO Calcium monoxide 16.483 2.841 13.642