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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.575    
C60 Buckminsterfullerene 73.456 79.000 -5.544
ClF3 Chlorine trifluoride 2.987 7.483 -4.496
SiH3Cl chlorosilane 4.974 9.113 -4.139
CH3CHClCH2CH3 Butane, 2-chloro- 8.544 12.499 -3.955
ClF3 Chlorine trifluoride 3.559 7.483 -3.925
TiCl4 Titanium tetrachloride 11.303 15.001 -3.698
PBr3 Phosphorus tribromide 10.966 14.380 -3.414
C6H5Br bromobenzene 11.329 14.700 -3.371
CH2ClCH2CH3 Propane, 1-chloro- 6.704 10.000 -3.296
CH2ClCH2CH3 Propane, 1-chloro- 6.769 10.000 -3.231
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.244 17.886 -2.642
CH2Br2 dibromomethane 6.136 8.680 -2.545
AsCl3 Arsenous trichloride 8.838 11.370 -2.532
CS2 Carbon disulfide 6.222 8.749 -2.526
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 -2.377
Cl2CS Thiophosgene 7.197 9.573 -2.376
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
BBr3 Boron tribromide 9.051 11.351 -2.300
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
Li Lithium atom 22.133 24.330 -2.197
Br2 Bromine diatomic 4.235 6.431 -2.196
CFCl3 Trichloromonofluoromethane 6.074 8.249 -2.176
CH2Cl2 Methylene chloride 4.487 6.659 -2.173
C2H3Br vinyl bromide 5.482 7.590 -2.108
HCCCl Chloroacetylene 3.967 6.070 -2.103
CHCl3 Chloroform 6.033 8.129 -2.097
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
CH3I methyl iodide 5.264 7.325 -2.060
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
CH3CHBrCH3 i-propyl bromide 7.697 9.600 -1.903
P Phosphorus atom 1.735 3.630 -1.895
(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
N2O4 Dinitrogen tetroxide 4.757 6.495 -1.738
C2H3Cl Ethene, chloro- 4.675 6.410 -1.736
CH2CHCHCH2 1,3-Butadiene 7.150 8.881 -1.731
C6H5OCH3 Anisole 11.369 13.100 -1.731
C6H5CHO benzaldehyde 11.072 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
BeH2 beryllium dihydride 2.641 4.340 -1.699
CH2CCl2 Ethene, 1,1-dichloro- 6.165 7.830 -1.665
HBr hydrogen bromide 1.971 3.616 -1.644
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
C3F8 perfluoropropane 5.025 6.525 -1.499
CF3Cl Methane, chlorotrifluoro- 3.154 4.650 -1.496
C2H5Br Ethyl bromide 5.800 7.280 -1.480
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
CH3CH2CH2Br n-propyl bromide 7.618 9.070 -1.452
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
C10H22 Decane 17.699 19.100 -1.401
CH3CH2SH ethanethiol 6.003 7.380 -1.377
As4 Arsenic tetramer 15.920 17.293 -1.373
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
CH3CH2CH2CN Butanenitrile 7.092 8.400 -1.308
H2S Hydrogen sulfide 2.327 3.631 -1.304
C3H4N2 1H-Pyrazole 5.929 7.230 -1.301
C4H4O Furan 5.939 7.230 -1.291
C6H12 Cyclohexane 9.716 11.000 -1.284
CH3CH2SH ethanethiol 6.097 7.380 -1.282
C2H8N2 Ethylenediamine 5.920 7.200 -1.280
C24H12 Coronene 41.232 42.499 -1.267
CHCCH2CH3 1-Butyne 6.153 7.410 -1.257
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
C2F6 hexafluoroethane 3.460 4.668 -1.208
C6H10 1-Hexyne 9.696 10.900 -1.205
CH2CHCHO Acrolein 5.182 6.379 -1.198
CH3SOCH3 Dimethyl sulfoxide 6.775 7.969 -1.194
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
C6H12 Cyclohexane 9.834 11.000 -1.166
CF3CHF2 pentafluoroethane 3.462 4.623 -1.162
C3H4N2 1H-Imidazole 5.934 7.090 -1.155
C5H10 2-Pentene, (E)- 8.687 9.839 -1.152
NH2CH2CH2CH3 1-Propanamine 6.548 7.700 -1.151
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
C4H10O Methyl propyl ether 7.730 8.860 -1.130
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
AsH3 Arsine 4.384 5.468 -1.084
CF3CH2F 1,1,1,2-tetrafluoroethane 3.474 4.549 -1.075
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 -1.042
CH3SH Methanethiol 4.154 5.186 -1.033
SO2 Sulfur dioxide 2.852 3.882 -1.030
C2H2 Acetylene 2.463 3.487 -1.024
P4 Phosphorus tetramer 12.571 13.589 -1.018
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
CH3NO2 Methane, nitro- 3.825 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 1.953 2.910 -0.958
SO3 Sulfur trioxide 3.340 4.297 -0.957
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
F2SO Thionyl Fluoride 2.980 3.927 -0.947
C3H7OC3H7 di-n-propyl ether 11.273 12.219 -0.946
GeF4 Germanium tetrafluoride 3.107 4.050 -0.943
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
CH3CONH2 Acetamide 4.769 5.670 -0.900
C2H4 Ethylene 3.287 4.188 -0.900
C2H5CN ethyl cyanide 5.340 6.240 -0.900
CH3OCHO methyl formate 4.150 5.050 -0.900
C3F6 hexafluoropropene 4.942 5.838 -0.896
CH3CF3 Ethane, 1,1,1-trifluoro- 3.513 4.400 -0.887
CH3CH2OH Ethanol 4.231 5.112 -0.882
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 4.788 5.640 -0.852
C3H5Cl 1-Propene, 3-chloro- 6.551 7.400 -0.850
CH3CHCHCH3 2-Butene, (E)- 7.032 7.880 -0.848
SiH4 Silane 3.931 4.777 -0.846
CH3CH2CH2CH3 Butane 7.174 8.020 -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 5.908 6.670 -0.762
C3H7OH 1-Propanol 5.918 6.670 -0.752
HCOOH Formic acid 2.574 3.319 -0.746
CH2CCH2 allene 4.956 5.690 -0.734
H2CO Formaldehyde 2.041 2.770 -0.728
CH3OH Methyl alcohol 2.491 3.210 -0.718
BF3 Borane, trifluoro- 1.709 2.420 -0.710
HCN Hydrogen cyanide 1.891 2.593 -0.703
B Boron atom 2.328 3.030 -0.702
CH3CHOHCH3 Isopropyl alcohol 5.970 6.670 -0.700
NH3 Ammonia 1.404 2.103 -0.698
PH3 Phosphine 3.538 4.237 -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 3.633 4.280 -0.646
CO2 Carbon dioxide 1.865 2.507 -0.642
H2O Water 0.868 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
C2H5F fluoroethane 3.672 4.164 -0.492
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.807 4.278 -0.471
C3H8 Propane 5.460 5.921 -0.461
B2H6 Diborane 4.654 5.115 -0.461
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 2.027 2.448 -0.421
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
GeH4 Germane 4.568 4.770 -0.202
C5H8 Spiropentane 7.864 8.049 -0.186
H2+ Hydrogen cation 0.333 0.469 -0.137
Na Sodium atom 24.098 24.110 -0.011
N2 Nitrogen diatomic 1.706 1.710 -0.004
C5H12 Butane, 2-methyl- 8.845 8.770 0.075
B3N3H6 borazine 8.219 8.000 0.218
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