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Comparison of polarizabilities for B3PW91/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.967    
CH3CHClCH2CH3 Butane, 2-chloro- 8.544 12.499 -3.955
TiCl4 Titanium tetrachloride 11.303 15.001 -3.698
PBr3 Phosphorus tribromide 10.966 14.380 -3.414
CHBr3 bromoform 8.641 11.840 -3.199
C16H10 Pyrene 26.647 29.720 -3.073
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.523 11.301 -2.778
PCl3 Phosphorus trichloride 7.876 10.634 -2.757
AsCl3 Arsenous trichloride 8.838 11.370 -2.532
CS2 Carbon disulfide 6.222 8.749 -2.527
CSe2 Carbon diselenide 8.768 11.269 -2.501
SiCl4 Silane, tetrachloro- 8.883 11.269 -2.386
CH2ClCHCl2 1,1,2-trichloroethane 7.877 10.260 -2.383
CCl4 Carbon tetrachloride 7.625 10.002 -2.378
GeCl4 Germanium Tetrachloride 10.146 12.490 -2.345
BCl3 Borane, trichloro- 6.364 8.700 -2.336
CCl3CHO trichloroacetaldehyde 8.181 10.500 -2.319
HI Hydrogen iodide 3.228 5.453 -2.225
C5H12O 1-Pentanol 9.364 11.581 -2.217
CH2CHCHCH2 1,3-Butadiene 6.665 8.881 -2.216
CFCl3 Trichloromonofluoromethane 6.074 8.249 -2.176
CH2Cl2 Methylene chloride 4.487 6.659 -2.173
CHCl3 Chloroform 6.033 8.129 -2.096
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.306 8.401 -2.095
CH3CCl3 Ethane, 1,1,1-trichloro- 8.040 10.120 -2.079
CHFCl2 fluorodichloromethane 4.575 6.611 -2.036
Cl2 Chlorine diatomic 2.603 4.610 -2.007
CHClCCl2 Trichloroethylene 7.775 9.751 -1.976
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.069 8.030 -1.962
CCl2O Phosgene 4.859 6.790 -1.931
(CH3)3CC(CH3)3 tetramethylbutane 13.729 15.610 -1.880
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.293 8.150 -1.857
BrCN Cyanogen bromide 4.016 5.824 -1.807
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.234 8.000 -1.767
CH3Br methyl bromide 3.852 5.610 -1.758
CH2CHCHCH2 1,3-Butadiene 7.150 8.881 -1.731
C6H5OCH3 Anisole 11.369 13.100 -1.731
C6H5CHO benzaldehyde 11.071 12.800 -1.729
CF3Br Bromotrifluoromethane 3.947 5.650 -1.704
C5H11Cl Pentane, 1-chloro- 10.297 12.000 -1.703
CH3CHCl2 Ethane, 1,1-dichloro- 6.460 8.161 -1.700
CH2CCl2 Ethene, 1,1-dichloro- 6.165 7.830 -1.665
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.899 6.499 -1.600
CH3CH2Cl Ethyl chloride 4.992 6.590 -1.598
C2H4S Thiirane 5.319 6.910 -1.591
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.928 6.499 -1.571
CH3SCH3 Dimethyl sulfide 5.997 7.550 -1.553
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.451 8.000 -1.549
H2Se Hydrogen selenide 3.228 4.770 -1.542
C2H6O2S Dimethyl sulfone 6.876 8.401 -1.525
PF3 Phosphorus trifluoride 2.890 4.414 -1.525
C6H5CHCH2 Styrene 12.905 14.409 -1.505
C6H4Cl2 1,3-dichlorobenzene 12.226 13.729 -1.503
CF3Cl Methane, chlorotrifluoro- 3.154 4.650 -1.496
C6H5OH phenol 9.430 10.909 -1.480
C6H5F Fluorobenzene 8.730 10.200 -1.470
OCS Carbonyl sulfide 3.621 5.090 -1.469
C5H5N Pyridine 8.033 9.493 -1.460
Cl Chlorine atom 0.721 2.180 -1.459
C6H15N triethylamine 11.929 13.380 -1.450
C9H20 Nonane 15.921 17.370 -1.449
C6H5Cl chlorobenzene 10.428 11.861 -1.433
CH2ClCH2OH 2-Chloroethanol 5.449 6.880 -1.432
C6H4O2 parabenzoquinone 9.799 11.229 -1.430
CH3CH2SH ethanethiol 6.003 7.380 -1.377
C3H8O2 Methane, dimethoxy- 6.334 7.700 -1.366
C5H12 Propane, 2,2-dimethyl- 8.883 10.240 -1.357
CH2FCl fluorochloromethane 3.162 4.509 -1.348
C6H5NH2 aniline 10.248 11.581 -1.332
C4H5N Pyrrole 6.610 7.940 -1.329
CH3Cl Methyl chloride 3.098 4.416 -1.318
H2S Hydrogen sulfide 2.326 3.631 -1.304
C4H4O Furan 5.939 7.230 -1.291
CH3CH2SH ethanethiol 6.097 7.380 -1.282
C2H8N2 Ethylenediamine 5.920 7.200 -1.280
CHF2Cl difluorochloromethane 3.190 4.440 -1.249
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.647 9.879 -1.233
C6H6 Benzene 8.734 9.959 -1.226
C6H12 hex-1-ene 10.426 11.650 -1.224
C6H5NO2 Nitrobenzene 11.037 12.259 -1.223
O3 Ozone 1.870 3.079 -1.209
C6H10 1-Hexyne 9.696 10.900 -1.205
CH3SOCH3 Dimethyl sulfoxide 6.773 7.969 -1.197
HCl Hydrogen chloride 1.322 2.515 -1.193
C5H10O 3-Pentanone 8.739 9.930 -1.191
CH3CCH propyne 4.360 5.550 -1.190
C6H5CH3 toluene 10.679 11.861 -1.182
CH3CH(NH2)CH3 2-Propanamine 6.590 7.769 -1.180
C5H8O Cyclopentanone 8.077 9.250 -1.173
C5H10 2-Pentene, (E)- 8.687 9.839 -1.152
NH2CH2CH2CH3 1-Propanamine 6.549 7.700 -1.151
C4H10O Methyl propyl ether 7.710 8.860 -1.150
SF6 Sulfur Hexafluoride 3.341 4.490 -1.149
C4H6O2 2,3-Butanedione 7.052 8.201 -1.148
C3H7NO dimethylformamide 6.665 7.809 -1.145
CH3CH2COOH Propanoic Acid 5.816 6.960 -1.144
C5H12O Propane, 1-ethoxy- 9.536 10.680 -1.143
Ar Argon atom 0.521 1.664 -1.143
C4H4S Thiophene 7.867 9.010 -1.143
C4H4O2 2-Oxetanone, 4-methylene- 6.862 8.000 -1.138
CH2CO Ketene 3.277 4.400 -1.122
C5H10O 2-Pentanone 8.810 9.930 -1.120
CH3COCH2CH3 2-Butanone 7.083 8.190 -1.107
Si2H6 disilane 8.308 9.410 -1.102
CHOCHCHCH3 2-Butenal 7.400 8.500 -1.100
CH3CCCH3 2-Butyne 6.384 7.480 -1.096
C3H8O3 1,2,3-Propanetriol 6.766 7.860 -1.093
CH2CHCH2CH2CH3 1-pentene 8.562 9.650 -1.087
C8H18 Octane 14.153 15.239 -1.086
C5H11N Piperidine 9.248 10.320 -1.072
SeF6 Selenium hexafluoride 4.256 5.320 -1.064
C5H10 Cyclopentane 8.112 9.170 -1.058
C2H6O2 1,2-Ethanediol 4.655 5.710 -1.055
C3H7OC3H7 di-n-propyl ether 11.165 12.219 -1.055
CHOCH2CH2CH3 Butanal 7.135 8.180 -1.045
CH2CHCHO Acrolein 5.338 6.379 -1.041
SO2 Sulfur dioxide 2.852 3.882 -1.031
C2H2 Acetylene 2.463 3.487 -1.024
C4H2 Diacetylene 5.802 6.811 -1.009
C3H7ONO Propyl nitrite 7.494 8.500 -1.006
C2N2 Cyanogen 4.013 5.015 -1.001
N2H4 Hydrazine 2.461 3.460 -1.000
CH3CH2NH2 Ethylamine 4.870 5.870 -0.999
C5H11N Piperidine 9.321 10.320 -0.999
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.053 8.049 -0.996
C6H14 Hexane 10.637 11.630 -0.992
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.889 7.880 -0.991
CH2CHCH2CH2CH3 1-pentene 8.662 9.650 -0.988
CH3COOH Acetic acid 4.162 5.149 -0.987
C4H8O2 Ethyl acetate 7.634 8.620 -0.986
C5H12 Pentane 8.896 9.879 -0.984
C4H8O Furan, tetrahydro- 6.898 7.880 -0.982
CH3NO2 Methane, nitro- 3.826 4.800 -0.974
NF3 Nitrogen trifluoride 1.839 2.810 -0.971
CH3COOCH3 methyl acetate 5.848 6.811 -0.963
NO2 Nitrogen dioxide 1.952 2.910 -0.958
HCOOC2H5 Ethyl formate 5.926 6.880 -0.955
SiF4 Silicon tetrafluoride 2.365 3.319 -0.954
C4H8O2 1,4-Dioxane 7.483 8.430 -0.947
C3H7OC3H7 di-n-propyl ether 11.273 12.219 -0.946
GeF4 Germanium tetrafluoride 3.105 4.050 -0.945
C4H10O 1-Butanol 7.634 8.570 -0.935
C4H10O 2-Butanol, (.+/-.)- 7.636 8.570 -0.933
C3H7ONO Propyl nitrite 7.568 8.500 -0.932
CH2CHCH2CH3 1-Butene 6.900 7.830 -0.930
C3H6O3 1,3,5-Trioxane 6.093 7.020 -0.927
CH3CH2CHO Propanal 5.424 6.350 -0.926
C4H10O Ethoxy ethane 7.809 8.730 -0.920
CHONH2 formamide 3.160 4.080 -0.920
CHONH2 formamide 3.160 4.080 -0.920
CH3OCH3 Dimethyl ether 4.244 5.160 -0.916
CF4 Carbon tetrafluoride 1.911 2.824 -0.913
CH3CH2CH2CH3 Butane 7.116 8.020 -0.904
C2H4 Ethylene 3.287 4.188 -0.900
CH3CONH2 Acetamide 4.769 5.670 -0.900
CH3OCHO methyl formate 4.150 5.050 -0.900
CH3CF3 Ethane, 1,1,1-trifluoro- 3.513 4.400 -0.887
CH3CH2OH Ethanol 4.231 5.112 -0.881
C4H5N (E)-2-Butenenitrile 7.325 8.201 -0.876
PF5 Phosphorus pentafluoride 2.779 3.650 -0.871
CHF3 Methane, trifluoro- 1.930 2.801 -0.871
CH2CHCH3 Propene 5.121 5.990 -0.869
N2O Nitrous oxide 2.131 2.998 -0.867
C2H4O Ethylene oxide 3.577 4.431 -0.854
C3H6 Cyclopropane 4.789 5.640 -0.851
C3H5Cl 1-Propene, 3-chloro- 6.551 7.400 -0.850
CH3CHCHCH3 2-Butene, (E)- 7.032 7.880 -0.848
CH3CH2CH2CH3 Butane 7.174 8.020 -0.846
SiH4 Silane 3.931 4.777 -0.846
C6H5CN phenyl cyanide 11.140 11.981 -0.840
C5H9N Propanenitrile, 2,2-dimethyl- 8.755 9.591 -0.836
CH3CH(CH3)CH3 Isobutane 7.181 8.009 -0.829
CH3COCH3 Acetone 5.441 6.270 -0.829
CH2F2 Methane, difluoro- 1.938 2.761 -0.822
C2H5SC2H5 Diethyl sulfide 9.740 10.549 -0.809
HCOOH Formic acid 2.533 3.319 -0.786
C3H7OH 1-Propanol 5.918 6.670 -0.752
CH2CCH2 allene 4.955 5.690 -0.735
H2CO Formaldehyde 2.042 2.770 -0.728
CH3OH Methyl alcohol 2.492 3.210 -0.718
BF3 Borane, trifluoro- 1.709 2.420 -0.710
HCN Hydrogen cyanide 1.891 2.593 -0.703
CH3CHOHCH3 Isopropyl alcohol 5.970 6.670 -0.700
PH3 Phosphine 3.538 4.237 -0.699
NH3 Ammonia 1.404 2.103 -0.698
C12H10 biphenyl 18.946 19.640 -0.694
CH3NH2 methyl amine 3.074 3.754 -0.679
O2 Oxygen diatomic 0.893 1.562 -0.669
CH3CN Acetonitrile 3.634 4.280 -0.646
CO2 Carbon dioxide 1.865 2.507 -0.642
H2O Water 0.867 1.501 -0.634
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.973 1.562 -0.589
NO Nitric oxide 1.111 1.698 -0.587
CH3F Methyl fluoride 1.968 2.540 -0.572
C2H6 Ethane 3.669 4.226 -0.557
F2 Fluorine diatomic 0.653 1.160 -0.508
C3H2N2 Malononitrile 5.291 5.790 -0.499
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.807 4.278 -0.471
C3H8 Propane 5.460 5.921 -0.462
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.286 1.710 -0.424
N(CH3)3 Trimethylamine 6.652 7.076 -0.424
CH4 Methane 2.028 2.448 -0.420
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.407 0.800 -0.394
HD Deuterium hydride 0.447 0.791 -0.343
H2 Hydrogen diatomic 0.447 0.787 -0.340
D2 Deuterium diatomic 0.447 0.783 -0.336
CO Carbon monoxide 1.656 1.953 -0.297
C5H8 Spiropentane 7.864 8.049 -0.186
H2+ Hydrogen cation 0.333 0.469 -0.137
C5H12 Butane, 2-methyl- 8.845 8.770 0.075
Be Beryllium atom 6.276 5.600 0.676
C10H8 Azulene 17.113 15.520 1.593
CaO Calcium monoxide 6.269 2.841 3.429
MgO magnesium oxide 7.298 1.750 5.548