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Comparison of polarizabilities for mPW1PW91/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.944    
CH3CHClCH2CH3 Butane, 2-chloro- 8.477 12.499 -4.022
TiCl4 Titanium tetrachloride 11.133 15.001 -3.868
PBr3 Phosphorus tribromide 10.822 14.380 -3.557
CHBr3 bromoform 8.553 11.840 -3.287
C16H10 Pyrene 26.439 29.720 -3.281
PCl3 Phosphorus trichloride 7.762 10.634 -2.871
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.455 11.301 -2.845
AsCl3 Arsenous trichloride 8.726 11.370 -2.644
CS2 Carbon disulfide 6.195 8.749 -2.553
CSe2 Carbon diselenide 8.753 11.269 -2.517
SiCl4 Silane, tetrachloro- 8.769 11.269 -2.500
GeCl4 Germanium Tetrachloride 9.999 12.490 -2.491
CCl4 Carbon tetrachloride 7.526 10.002 -2.476
CH2ClCHCl2 1,1,2-trichloroethane 7.795 10.260 -2.466
CCl3CHO trichloroacetaldehyde 8.073 10.500 -2.428
BCl3 Borane, trichloro- 6.291 8.700 -2.409
C5H12O 1-Pentanol 9.291 11.581 -2.290
CH2CHCHCH2 1,3-Butadiene 6.624 8.881 -2.257
CFCl3 Trichloromonofluoromethane 5.998 8.249 -2.251
HI Hydrogen iodide 3.220 5.453 -2.233
CH2Cl2 Methylene chloride 4.445 6.659 -2.214
CHCl3 Chloroform 5.963 8.129 -2.167
CH3CCl3 Ethane, 1,1,1-trichloro- 7.954 10.120 -2.166
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.238 8.401 -2.162
CHFCl2 fluorodichloromethane 4.524 6.611 -2.087
CHClCCl2 Trichloroethylene 7.700 9.751 -2.050
Cl2 Chlorine diatomic 2.586 4.610 -2.024
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.022 8.030 -2.008
CCl2O Phosgene 4.800 6.790 -1.990
(CH3)3CC(CH3)3 tetramethylbutane 13.620 15.610 -1.989
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.239 8.150 -1.911
C10H8 naphthalene 15.530 17.400 -1.870
CF2Cl2 difluorodichloromethane 4.509 6.370 -1.862
BrCN Cyanogen bromide 3.990 5.824 -1.834
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.183 8.000 -1.817
C6H5OCH3 Anisole 11.284 13.100 -1.815
C6H5CHO benzaldehyde 10.985 12.800 -1.815
C5H11Cl Pentane, 1-chloro- 10.211 12.000 -1.789
CH3Br methyl bromide 3.832 5.610 -1.778
CH2CHCHCH2 1,3-Butadiene 7.111 8.881 -1.769
CH3CHCl2 Ethane, 1,1-dichloro- 6.399 8.161 -1.761
CF3Br Bromotrifluoromethane 3.905 5.650 -1.745
CH2CCl2 Ethene, 1,1-dichloro- 6.115 7.830 -1.715
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.859 6.499 -1.641
CH3CH2Cl Ethyl chloride 4.956 6.590 -1.634
C2H4S Thiirane 5.289 6.910 -1.621
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.388 8.000 -1.612
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.888 6.499 -1.611
C6H4Cl2 1,3-dichlorobenzene 12.125 13.729 -1.604
C2H6O2S Dimethyl sulfone 6.797 8.401 -1.604
C6H5CHCH2 Styrene 12.811 14.409 -1.599
CH3SCH3 Dimethyl sulfide 5.955 7.550 -1.595
C9H20 Nonane 15.795 17.370 -1.575
C6H15N triethylamine 11.819 13.380 -1.560
H2Se Hydrogen selenide 3.213 4.770 -1.557
PF3 Phosphorus trifluoride 2.862 4.414 -1.552
C6H5OH phenol 9.370 10.909 -1.540
CF3Cl Methane, chlorotrifluoro- 3.116 4.650 -1.534
C6H5F Fluorobenzene 8.679 10.200 -1.521
C6H5Cl chlorobenzene 10.358 11.861 -1.503
C5H5N Pyridine 7.991 9.493 -1.502
C6H4O2 parabenzoquinone 9.734 11.229 -1.496
OCS Carbonyl sulfide 3.602 5.090 -1.488
CH2ClCH2OH 2-Chloroethanol 5.406 6.880 -1.474
Cl Chlorine atom 0.721 2.180 -1.459
C3H8O2 Methane, dimethoxy- 6.271 7.700 -1.429
C5H12 Propane, 2,2-dimethyl- 8.817 10.240 -1.423
CH3CH2SH ethanethiol 5.960 7.380 -1.420
C6H5NH2 aniline 10.180 11.581 -1.400
CH2FCl fluorochloromethane 3.134 4.509 -1.376
C4H5N Pyrrole 6.577 7.940 -1.363
CH3Cl Methyl chloride 3.079 4.416 -1.337
CH3CH2SH ethanethiol 6.050 7.380 -1.329
C2H8N2 Ethylenediamine 5.871 7.200 -1.329
C4H4O Furan 5.906 7.230 -1.324
H2S Hydrogen sulfide 2.311 3.631 -1.319
C6H5NO2 Nitrobenzene 10.948 12.259 -1.311
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.576 9.879 -1.303
C6H12 hex-1-ene 10.354 11.650 -1.296
CHF2Cl difluorochloromethane 3.156 4.440 -1.283
C6H10 1-Hexyne 9.626 10.900 -1.274
C6H6 Benzene 8.691 9.959 -1.269
CH3SOCH3 Dimethyl sulfoxide 6.702 7.969 -1.267
C5H10O 3-Pentanone 8.668 9.930 -1.262
C6H5CH3 toluene 10.616 11.861 -1.245
C5H8O Cyclopentanone 8.017 9.250 -1.232
CH3CH(NH2)CH3 2-Propanamine 6.539 7.769 -1.230
C5H12O Propane, 1-ethoxy- 9.453 10.680 -1.227
SF6 Sulfur Hexafluoride 3.274 4.490 -1.216
C4H10O Methyl propyl ether 7.644 8.860 -1.216
CH3CCH propyne 4.336 5.550 -1.214
O3 Ozone 1.866 3.079 -1.213
C5H10 2-Pentene, (E)- 8.628 9.839 -1.212
C4H6O2 2,3-Butanedione 6.991 8.201 -1.210
C3H7NO dimethylformamide 6.604 7.809 -1.206
NH2CH2CH2CH3 1-Propanamine 6.499 7.700 -1.201
HCl Hydrogen chloride 1.316 2.515 -1.199
C8H18 Octane 14.043 15.239 -1.196
C5H10O 2-Pentanone 8.738 9.930 -1.192
C4H4O2 2-Oxetanone, 4-methylene- 6.809 8.000 -1.192
CH3CH2COOH Propanoic Acid 5.768 6.960 -1.192
C4H4S Thiophene 7.821 9.010 -1.189
Si2H6 disilane 8.239 9.410 -1.171
CH3COCH2CH3 2-Butanone 7.025 8.190 -1.165
CHOCHCHCH3 2-Butenal 7.339 8.500 -1.161
SeF6 Selenium hexafluoride 4.166 5.320 -1.154
C3H8O3 1,2,3-Propanetriol 6.707 7.860 -1.153
C3H7OC3H7 di-n-propyl ether 11.070 12.219 -1.149
C5H11N Piperidine 9.174 10.320 -1.146
Ar Argon atom 0.520 1.664 -1.144
CH3CCCH3 2-Butyne 6.338 7.480 -1.143
CH2CHCH2CH2CH3 1-pentene 8.508 9.650 -1.141
CH2CO Ketene 3.262 4.400 -1.137
C5H10 Cyclopentane 8.057 9.170 -1.113
CHOCH2CH2CH3 Butanal 7.076 8.180 -1.103
C3H7ONO Propyl nitrite 7.405 8.500 -1.095
C2H6O2 1,2-Ethanediol 4.617 5.710 -1.093
CH2CHCHO Acrolein 5.302 6.379 -1.077
C5H11N Piperidine 9.244 10.320 -1.075
C6H14 Hexane 10.558 11.630 -1.072
C4H8O2 Ethyl acetate 7.564 8.620 -1.056
SO2 Sulfur dioxide 2.832 3.882 -1.050
C5H12 Pentane 8.831 9.879 -1.048
C4H2 Diacetylene 5.763 6.811 -1.048
CH2CHCH2CH2CH3 1-pentene 8.606 9.650 -1.044
C3H7OC3H7 di-n-propyl ether 11.175 12.219 -1.044
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.006 8.049 -1.043
CH3CH2NH2 Ethylamine 4.832 5.870 -1.038
C4H8O Furan, tetrahydro- 6.846 7.880 -1.034
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.847 7.880 -1.033
C2H2 Acetylene 2.456 3.487 -1.031
C2N2 Cyanogen 3.984 5.015 -1.031
CH3COOH Acetic acid 4.127 5.149 -1.022
C3H7ONO Propyl nitrite 7.480 8.500 -1.020
C4H8O2 1,4-Dioxane 7.412 8.430 -1.019
CH3COOCH3 methyl acetate 5.794 6.811 -1.016
N2H4 Hydrazine 2.445 3.460 -1.015
HCOOC2H5 Ethyl formate 5.871 6.880 -1.009
NF3 Nitrogen trifluoride 1.806 2.810 -1.003
CH3NO2 Methane, nitro- 3.798 4.800 -1.002
C4H10O 2-Butanol, (.+/-.)- 7.575 8.570 -0.994
C4H10O 1-Butanol 7.576 8.570 -0.994
GeF4 Germanium tetrafluoride 3.056 4.050 -0.994
C4H10O Ethoxy ethane 7.740 8.730 -0.989
C3H6O3 1,3,5-Trioxane 6.033 7.020 -0.987
SiF4 Silicon tetrafluoride 2.336 3.319 -0.984
CH2CHCH2CH3 1-Butene 6.860 7.830 -0.971
CH3CH2CHO Propanal 5.380 6.350 -0.969
NO2 Nitrogen dioxide 1.945 2.910 -0.965
CH3CH2CH2CH3 Butane 7.067 8.020 -0.953
CH3OCH3 Dimethyl ether 4.207 5.160 -0.953
CHONH2 formamide 3.131 4.080 -0.948
CHONH2 formamide 3.131 4.080 -0.948
CH3CONH2 Acetamide 4.728 5.670 -0.941
CH3OCHO methyl formate 4.112 5.050 -0.938
CF4 Carbon tetrafluoride 1.888 2.824 -0.937
C4H5N (E)-2-Butenenitrile 7.271 8.201 -0.930
CH3CF3 Ethane, 1,1,1-trifluoro- 3.481 4.400 -0.918
C6H5CN phenyl cyanide 11.065 11.981 -0.916
PF5 Phosphorus pentafluoride 2.736 3.650 -0.914
CH3CH2OH Ethanol 4.200 5.112 -0.913
C2H4 Ethylene 3.277 4.188 -0.911
C3H5Cl 1-Propene, 3-chloro- 6.497 7.400 -0.904
C5H9N Propanenitrile, 2,2-dimethyl- 8.693 9.591 -0.897
CH3CH2CH2CH3 Butane 7.123 8.020 -0.896
CH2CHCH3 Propene 5.095 5.990 -0.895
CH3CHCHCH3 2-Butene, (E)- 6.987 7.880 -0.894
CHF3 Methane, trifluoro- 1.910 2.801 -0.891
C2H5SC2H5 Diethyl sulfide 9.663 10.549 -0.886
CH3CH(CH3)CH3 Isobutane 7.129 8.009 -0.880
N2O Nitrous oxide 2.120 2.998 -0.878
C2H4O Ethylene oxide 3.554 4.431 -0.877
C3H6 Cyclopropane 4.763 5.640 -0.877
SiH4 Silane 3.903 4.777 -0.874
CH3COCH3 Acetone 5.397 6.270 -0.873
CH2F2 Methane, difluoro- 1.922 2.761 -0.838
C12H10 biphenyl 18.810 19.640 -0.830
HCOOH Formic acid 2.510 3.319 -0.809
C3H7OH 1-Propanol 5.874 6.670 -0.796
CH2CCH2 allene 4.937 5.690 -0.753
CH3CHOHCH3 Isopropyl alcohol 5.923 6.670 -0.747
H2CO Formaldehyde 2.026 2.770 -0.743
CH3OH Methyl alcohol 2.474 3.210 -0.735
PH3 Phosphine 3.507 4.237 -0.729
BF3 Borane, trifluoro- 1.692 2.420 -0.728
HCN Hydrogen cyanide 1.883 2.593 -0.710
NH3 Ammonia 1.398 2.103 -0.705
CH3NH2 methyl amine 3.055 3.754 -0.699
O2 Oxygen diatomic 0.890 1.562 -0.672
CH3CN Acetonitrile 3.612 4.280 -0.667
CO2 Carbon dioxide 1.851 2.507 -0.656
H2O Water 0.863 1.501 -0.638
CH3NHCH3 Dimethylamine 4.809 5.447 -0.638
NO Nitric oxide 1.108 1.698 -0.590
O2 Oxygen diatomic 0.973 1.562 -0.589
CH3F Methyl fluoride 1.955 2.540 -0.585
H Hydrogen atom 0.088 0.667 -0.578
C2H6 Ethane 3.648 4.226 -0.578
C3H2N2 Malononitrile 5.256 5.790 -0.534
F2 Fluorine diatomic 0.650 1.160 -0.510
C2H6 Ethane 3.717 4.226 -0.509
CH3CHO Acetaldehyde 3.775 4.278 -0.503
C3H8 Propane 5.424 5.921 -0.498
N(CH3)3 Trimethylamine 6.590 7.076 -0.486
CO Carbon monoxide 1.504 1.953 -0.449
CH4 Methane 2.018 2.448 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.404 0.800 -0.396
HD Deuterium hydride 0.444 0.791 -0.346
H2 Hydrogen diatomic 0.444 0.787 -0.343
D2 Deuterium diatomic 0.444 0.783 -0.339
CO Carbon monoxide 1.624 1.953 -0.329
C5H8 Spiropentane 7.816 8.049 -0.234
H2+ Hydrogen cation 0.331 0.469 -0.138
He Helium atom 0.096 0.208 -0.112
C5H12 Butane, 2-methyl- 8.780 8.770 0.011
Be Beryllium atom 6.241 5.600 0.641
C10H8 Azulene 17.028 15.520 1.508
CaO Calcium monoxide 6.064 2.841 3.223
MgO magnesium oxide 7.407 1.750 5.657