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Comparison of polarizabilities for mPW1PW91/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.004    
C16H10 Pyrene 24.987 29.720 -4.733
C14H10 Anthracene 22.629 26.700 -4.071
CH2ClCH2CH3 Propane, 1-chloro- 6.155 10.000 -3.845
CH2ClCH2CH3 Propane, 1-chloro- 6.220 10.000 -3.780
Li Lithium atom 20.560 24.330 -3.770
TiCl4 Titanium tetrachloride 11.299 15.001 -3.702
C24H12 Coronene 38.893 42.499 -3.606
PBr3 Phosphorus tribromide 10.971 14.380 -3.409
C2F6 hexafluoroethane 3.518 6.819 -3.302
(CH3)3CC(CH3)3 tetramethylbutane 12.408 15.610 -3.202
CHBr3 bromoform 8.840 11.840 -3.000
GeCl4 Germanium Tetrachloride 9.492 12.490 -2.998
C10H22 Decane 16.143 19.100 -2.956
CSe2 Carbon diselenide 8.324 11.269 -2.945
C10H8 naphthalene 14.507 17.400 -2.893
AsCl3 Arsenous trichloride 8.480 11.370 -2.890
CH2ClCHCl2 1,1,2-trichloroethane 7.383 10.260 -2.877
C9H20 Nonane 14.516 17.370 -2.854
CH2CHCHCH2 1,3-Butadiene 6.045 8.881 -2.836
CCl3CHO trichloroacetaldehyde 7.762 10.500 -2.738
C6H15N triethylamine 10.733 13.380 -2.647
C6H5OCH3 Anisole 10.503 13.100 -2.597
C6H5CHCH2 Styrene 11.910 14.409 -2.500
CH3CHBrCH3 i-propyl bromide 7.222 9.600 -2.378
HCCCl Chloroacetylene 3.700 6.070 -2.370
CH2Br2 dibromomethane 6.313 8.680 -2.367
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.048 8.401 -2.352
C8H18 Octane 12.896 15.239 -2.344
C6H4Cl2 1,3-dichlorobenzene 11.437 13.729 -2.293
C2H3Br vinyl bromide 5.324 7.590 -2.266
C6H5OH phenol 8.716 10.909 -2.193
C6H5Cl chlorobenzene 9.677 11.861 -2.183
C6H5NH2 aniline 9.398 11.581 -2.183
C6H12 hex-1-ene 9.487 11.650 -2.163
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.843 8.000 -2.158
CHFCl2 fluorodichloromethane 4.481 6.611 -2.130
C6H5F Fluorobenzene 8.099 10.200 -2.101
C6H12 Cyclohexane 8.900 11.000 -2.099
C7H16 heptane 11.276 13.371 -2.095
BeH2 beryllium dihydride 2.295 4.340 -2.046
C6H5CH3 toluene 9.825 11.861 -2.036
C3H7OC3H7 di-n-propyl ether 10.190 12.219 -2.029
C12H10 biphenyl 17.616 19.640 -2.025
C6H4O2 parabenzoquinone 9.246 11.229 -1.984
C6H10O cyclohexanone 9.089 11.061 -1.971
C4H5N Pyrrole 5.988 7.940 -1.952
Cl2 Chlorine diatomic 2.672 4.610 -1.938
C3H7OC3H7 di-n-propyl ether 10.286 12.219 -1.933
CH3CH2SH ethanethiol 5.497 7.380 -1.882
CH2CHCH2CH2CH3 1-pentene 7.774 9.650 -1.876
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.631 6.499 -1.869
C2H8N2 Ethylenediamine 5.338 7.200 -1.862
C3H8O2 Methane, dimethoxy- 5.853 7.700 -1.847
CH3CH2SH ethanethiol 5.534 7.380 -1.845
CH3CH2CH2Br n-propyl bromide 7.232 9.070 -1.838
C5H11N Piperidine 8.482 10.320 -1.837
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.662 6.499 -1.837
CH3CH2CH2CN Butanenitrile 6.572 8.400 -1.828
CHCCH2CH3 1-Butyne 5.587 7.410 -1.823
CH2ClCH2OH 2-Chloroethanol 5.077 6.880 -1.803
P Phosphorus atom 1.840 3.630 -1.790
C5H11N Piperidine 8.531 10.320 -1.789
CH2CHCH2CH2CH3 1-pentene 7.869 9.650 -1.781
NH2CH2CH2CH3 1-Propanamine 5.920 7.700 -1.779
C5H8O Cyclopentanone 7.491 9.250 -1.759
C5H10 Cyclopentane 7.415 9.170 -1.754
Br2 Bromine diatomic 4.691 6.431 -1.740
BrCN Cyanogen bromide 4.106 5.824 -1.718
CH3Br methyl bromide 3.912 5.610 -1.698
C2H5Br Ethyl bromide 5.593 7.280 -1.688
CH3COCH2CH3 2-Butanone 6.503 8.190 -1.687
H2Se Hydrogen selenide 3.086 4.770 -1.684
C3H8O2 Methane, dimethoxy- 6.035 7.700 -1.664
C3H4N2 1H-Imidazole 5.433 7.090 -1.657
C4H6O2 2,3-Butanedione 6.569 8.201 -1.632
C3H7NO dimethylformamide 6.198 7.809 -1.612
C4H10O 1-Butanol 6.980 8.570 -1.590
CH2CHCH2CH3 1-Butene 6.251 7.830 -1.579
CH3CH2COOH Propanoic Acid 5.389 6.960 -1.571
CH3CH2CH2CH3 Butane 6.452 8.020 -1.568
C4H2 Diacetylene 5.257 6.811 -1.553
C4H8O2 Ethyl acetate 7.070 8.620 -1.550
CH3CH(CH3)CH3 Isobutane 6.466 8.009 -1.544
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.521 8.049 -1.528
C3H7ONO Propyl nitrite 6.987 8.500 -1.512
CF3Br Bromotrifluoromethane 4.168 5.650 -1.482
H2S Hydrogen sulfide 2.160 3.631 -1.471
SiH4 Silane 3.331 4.777 -1.446
CH2CHCHO Acrolein 4.934 6.379 -1.445
C3H7ONO Propyl nitrite 7.062 8.500 -1.438
CH2FCl fluorochloromethane 3.096 4.509 -1.413
HBr hydrogen bromide 2.218 3.616 -1.398
C3H5Cl 1-Propene, 3-chloro- 6.035 7.400 -1.365
Cl Chlorine atom 0.831 2.180 -1.349
SeF6 Selenium hexafluoride 4.041 5.320 -1.279
HCl Hydrogen chloride 1.252 2.515 -1.263
C3H7OH 1-Propanol 5.409 6.670 -1.261
N2H4 Hydrazine 2.201 3.460 -1.259
CHF2Cl difluorochloromethane 3.187 4.440 -1.252
C2H4 Ethylene 2.939 4.188 -1.249
PH3 Phosphine 3.041 4.237 -1.195
CHONH2 formamide 2.902 4.080 -1.177
CHONH2 formamide 2.902 4.080 -1.177
C2N2 Cyanogen 3.852 5.015 -1.162
O3 Ozone 1.935 3.079 -1.145
Ar Argon atom 0.604 1.664 -1.060
SF6 Sulfur Hexafluoride 3.485 4.490 -1.005
B Boron atom 2.029 3.030 -1.001
C3H8 Propane 4.936 5.921 -0.985
CH3NH2 methyl amine 2.791 3.754 -0.962
NO2 Nitrogen dioxide 1.976 2.910 -0.935
C2H6 Ethane 3.315 4.226 -0.912
CH3OH Methyl alcohol 2.302 3.210 -0.908
N2O Nitrous oxide 2.091 2.998 -0.907
GeF4 Germanium tetrafluoride 3.147 4.050 -0.903
NH3 Ammonia 1.203 2.103 -0.900
HCN Hydrogen cyanide 1.742 2.593 -0.852
C2H6 Ethane 3.386 4.226 -0.840
C6F6 hexafluorobenzene 8.752 9.580 -0.828
CH3CHO Acetaldehyde 3.499 4.278 -0.779
C3H2N2 Malononitrile 5.021 5.790 -0.768
H2O Water 0.753 1.501 -0.748
C Carbon atom 1.012 1.760 -0.748
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3F Methyl fluoride 1.884 2.540 -0.655
CH4 Methane 1.827 2.448 -0.621
N Nitrogen atom 0.502 1.100 -0.598
O2 Oxygen diatomic 0.965 1.562 -0.596
FCN Cyanogen fluoride 1.955 2.550 -0.595
B3N3H6 borazine 7.418 8.000 -0.583
NO Nitric oxide 1.128 1.698 -0.571
CO Carbon monoxide 1.414 1.953 -0.539
O2 Oxygen diatomic 1.035 1.562 -0.527
O Oxygen atom 0.354 0.802 -0.448
N2 Nitrogen diatomic 1.270 1.710 -0.440
CO Carbon monoxide 1.544 1.953 -0.409
F2 Fluorine diatomic 0.776 1.160 -0.384
HF Hydrogen fluoride 0.417 0.800 -0.383
F Fluorine atom 0.249 0.557 -0.308
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.418 5.600 -0.182
C10H8 Azulene 15.938 15.520 0.418
Na Sodium atom 24.674 24.110 0.565
CaO Calcium monoxide 12.674 2.841 9.833