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Comparison of polarizabilities for B1B95/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.942    
CH3CHClCH2CH3 Butane, 2-chloro- 8.545 12.499 -3.954
TiCl4 Titanium tetrachloride 11.236 15.001 -3.764
PBr3 Phosphorus tribromide 10.788 14.380 -3.591
C16H10 Pyrene 26.308 29.720 -3.412
CHBr3 bromoform 8.605 11.840 -3.235
PCl3 Phosphorus trichloride 7.797 10.634 -2.837
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.523 11.301 -2.778
AsCl3 Arsenous trichloride 8.719 11.370 -2.651
CSe2 Carbon diselenide 8.721 11.269 -2.548
CS2 Carbon disulfide 6.211 8.749 -2.538
GeCl4 Germanium Tetrachloride 10.024 12.490 -2.467
CCl3CHO trichloroacetaldehyde 8.074 10.500 -2.426
CCl4 Carbon tetrachloride 7.585 10.002 -2.417
SiCl4 Silane, tetrachloro- 8.862 11.269 -2.407
CH2ClCHCl2 1,1,2-trichloroethane 7.853 10.260 -2.407
BCl3 Borane, trichloro- 6.364 8.700 -2.336
CH2CHCHCH2 1,3-Butadiene 6.595 8.881 -2.286
HI Hydrogen iodide 3.231 5.453 -2.222
C5H12O 1-Pentanol 9.365 11.581 -2.215
CFCl3 Trichloromonofluoromethane 6.049 8.249 -2.201
Br2 Bromine diatomic 4.239 6.431 -2.192
CH2Cl2 Methylene chloride 4.478 6.659 -2.182
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.246 8.401 -2.154
CHCl3 Chloroform 6.010 8.129 -2.120
CH3CCl3 Ethane, 1,1,1-trichloro- 8.016 10.120 -2.103
CHFCl2 fluorodichloromethane 4.559 6.611 -2.051
Cl2 Chlorine diatomic 2.592 4.610 -2.018
CHClCCl2 Trichloroethylene 7.739 9.751 -2.012
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.041 8.030 -1.989
CCl2O Phosgene 4.834 6.790 -1.956
(CH3)3CC(CH3)3 tetramethylbutane 13.682 15.610 -1.928
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.269 8.150 -1.881
C10H8 naphthalene 15.540 17.400 -1.860
BrCN Cyanogen bromide 3.996 5.824 -1.828
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.825
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.199 8.000 -1.802
C6H5CHO benzaldehyde 11.005 12.800 -1.795
C6H5OCH3 Anisole 11.317 13.100 -1.783
CH2CHCHCH2 1,3-Butadiene 7.103 8.881 -1.778
CH3Br methyl bromide 3.852 5.610 -1.758
CF3Br Bromotrifluoromethane 3.929 5.650 -1.721
CH3CHCl2 Ethane, 1,1-dichloro- 6.449 8.161 -1.712
C5H11Cl Pentane, 1-chloro- 10.293 12.000 -1.707
CH2CCl2 Ethene, 1,1-dichloro- 6.143 7.830 -1.687
HBr hydrogen bromide 1.975 3.616 -1.640
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.866 6.499 -1.633
C6H4Cl2 1,3-dichlorobenzene 12.113 13.729 -1.617
C2H4S Thiirane 5.304 6.910 -1.606
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.896 6.499 -1.604
CH3CH2Cl Ethyl chloride 4.990 6.590 -1.599
C6H5CHCH2 Styrene 12.814 14.409 -1.595
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.436 8.000 -1.564
CH3SCH3 Dimethyl sulfide 5.992 7.550 -1.558
C2H6O2S Dimethyl sulfone 6.847 8.401 -1.553
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
H2Se Hydrogen selenide 3.225 4.770 -1.546
C9H20 Nonane 15.844 17.370 -1.526
C6H5OH phenol 9.385 10.909 -1.524
C6H15N triethylamine 11.857 13.380 -1.522
C6H5F Fluorobenzene 8.686 10.200 -1.514
CF3Cl Methane, chlorotrifluoro- 3.140 4.650 -1.510
C5H5N Pyridine 7.997 9.493 -1.496
C6H4O2 parabenzoquinone 9.742 11.229 -1.487
OCS Carbonyl sulfide 3.609 5.090 -1.481
C6H5Cl chlorobenzene 10.383 11.861 -1.478
CH2ClCH2OH 2-Chloroethanol 5.416 6.880 -1.464
Cl Chlorine atom 0.724 2.180 -1.456
CH3CH2SH ethanethiol 5.997 7.380 -1.382
C6H5NH2 aniline 10.204 11.581 -1.376
C4H5N Pyrrole 6.584 7.940 -1.356
CH2FCl fluorochloromethane 3.155 4.509 -1.354
C5H12 Propane, 2,2-dimethyl- 8.894 10.240 -1.345
C4H4O Furan 5.912 7.230 -1.318
CH3Cl Methyl chloride 3.098 4.416 -1.318
CH3CH2SH ethanethiol 6.064 7.380 -1.316
C6H5NO2 Nitrobenzene 10.948 12.259 -1.311
H2S Hydrogen sulfide 2.323 3.631 -1.308
C2H8N2 Ethylenediamine 5.917 7.200 -1.284
C6H12 hex-1-ene 10.368 11.650 -1.282
C6H6 Benzene 8.697 9.959 -1.262
C6H10O cyclohexanone 9.799 11.061 -1.261
CHF2Cl difluorochloromethane 3.179 4.440 -1.260
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.646 9.879 -1.234
C5H8O Cyclopentanone 8.025 9.250 -1.225
C6H5CH3 toluene 10.643 11.861 -1.218
O3 Ozone 1.864 3.079 -1.215
CH3SOCH3 Dimethyl sulfoxide 6.755 7.969 -1.214
C6H10 1-Hexyne 9.687 10.900 -1.214
C4H6O2 2,3-Butanedione 6.988 8.201 -1.212
SF6 Sulfur Hexafluoride 3.280 4.490 -1.210
CH3CCH propyne 4.349 5.550 -1.201
C5H10O 3-Pentanone 8.729 9.930 -1.201
HCl Hydrogen chloride 1.324 2.515 -1.191
CH3CH2COOH Propanoic Acid 5.770 6.960 -1.190
SeF6 Selenium hexafluoride 4.136 5.320 -1.183
CH3CH(NH2)CH3 2-Propanamine 6.592 7.769 -1.177
C3H8O2 Methane, dimethoxy- 6.524 7.700 -1.176
C4H4S Thiophene 7.834 9.010 -1.176
C4H4O2 2-Oxetanone, 4-methylene- 6.829 8.000 -1.172
C5H10 2-Pentene, (E)- 8.673 9.839 -1.167
C4H10O Methyl propyl ether 7.706 8.860 -1.153
C3H7NO dimethylformamide 6.657 7.809 -1.152
NH2CH2CH2CH3 1-Propanamine 6.548 7.700 -1.152
C5H12O Propane, 1-ethoxy- 9.533 10.680 -1.147
Ar Argon atom 0.524 1.664 -1.140
CH2CHCH2CH2CH3 1-pentene 8.512 9.650 -1.138
CH2CO Ketene 3.264 4.400 -1.136
CHOCHCHCH3 2-Butenal 7.366 8.500 -1.134
C5H10O 2-Pentanone 8.799 9.930 -1.131
C3H7OC3H7 di-n-propyl ether 11.095 12.219 -1.124
Si2H6 disilane 8.285 9.410 -1.124
CH3COCH2CH3 2-Butanone 7.072 8.190 -1.118
CH3CCCH3 2-Butyne 6.373 7.480 -1.107
C3H8O3 1,2,3-Propanetriol 6.755 7.860 -1.104
C3H7ONO Propyl nitrite 7.398 8.500 -1.102
C8H18 Octane 14.159 15.239 -1.080
C5H11N Piperidine 9.246 10.320 -1.073
CH2CHCHO Acrolein 5.309 6.379 -1.071
C2H6O2 1,2-Ethanediol 4.650 5.710 -1.060
CHOCH2CH2CH3 Butanal 7.122 8.180 -1.057
SO2 Sulfur dioxide 2.830 3.882 -1.053
C4H2 Diacetylene 5.759 6.811 -1.052
C4H8O2 Ethyl acetate 7.572 8.620 -1.048
C2N2 Cyanogen 3.973 5.015 -1.041
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.009 8.049 -1.040
C2H2 Acetylene 2.454 3.487 -1.033
C3H7ONO Propyl nitrite 7.484 8.500 -1.016
C3H7OC3H7 di-n-propyl ether 11.207 12.219 -1.012
N2H4 Hydrazine 2.457 3.460 -1.004
CH3CH2NH2 Ethylamine 4.868 5.870 -1.001
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.882 7.880 -0.999
CH3COOH Acetic acid 4.151 5.149 -0.998
C5H11N Piperidine 9.323 10.320 -0.997
NF3 Nitrogen trifluoride 1.819 2.810 -0.991
C6H14 Hexane 10.643 11.630 -0.987
CH3NO2 Methane, nitro- 3.813 4.800 -0.987
C4H8O Furan, tetrahydro- 6.894 7.880 -0.986
C5H12 Pentane 8.900 9.879 -0.980
C7H16 heptane 12.394 13.371 -0.977
CH3COOCH3 methyl acetate 5.835 6.811 -0.975
C4H10O 1-Butanol 7.595 8.570 -0.975
NO2 Nitrogen dioxide 1.940 2.910 -0.971
GeF4 Germanium tetrafluoride 3.080 4.050 -0.970
HCOOC2H5 Ethyl formate 5.911 6.880 -0.969
SiF4 Silicon tetrafluoride 2.353 3.319 -0.966
C4H8O2 1,4-Dioxane 7.475 8.430 -0.955
CHONH2 formamide 3.127 4.080 -0.952
CHONH2 formamide 3.127 4.080 -0.952
C3H6O3 1,3,5-Trioxane 6.080 7.020 -0.940
CH2CHCH2CH3 1-Butene 6.890 7.830 -0.940
CH3CH2CHO Propanal 5.413 6.350 -0.937
CH3CH2CH2CH3 Butane 7.084 8.020 -0.935
C4H10O 2-Butanol, (.+/-.)- 7.636 8.570 -0.933
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
C4H10O Ethoxy ethane 7.806 8.730 -0.924
C4H5N (E)-2-Butenenitrile 7.282 8.201 -0.918
C6H5CN phenyl cyanide 11.063 11.981 -0.918
CH3OCH3 Dimethyl ether 4.242 5.160 -0.917
CH3OCHO methyl formate 4.137 5.050 -0.913
CH3CONH2 Acetamide 4.759 5.670 -0.911
C2H4 Ethylene 3.278 4.188 -0.910
PF5 Phosphorus pentafluoride 2.753 3.650 -0.897
CH3CF3 Ethane, 1,1,1-trifluoro- 3.503 4.400 -0.896
CH3CH2OH Ethanol 4.229 5.112 -0.883
N2O Nitrous oxide 2.117 2.998 -0.881
CHF3 Methane, trifluoro- 1.921 2.801 -0.879
CH2CHCH3 Propene 5.110 5.990 -0.879
C3H5Cl 1-Propene, 3-chloro- 6.522 7.400 -0.878
SiH4 Silane 3.903 4.777 -0.874
C2H4O Ethylene oxide 3.570 4.431 -0.861
CH3CHCHCH3 2-Butene, (E)- 7.022 7.880 -0.859
C3H6 Cyclopropane 4.782 5.640 -0.858
C5H9N Propanenitrile, 2,2-dimethyl- 8.747 9.591 -0.843
CH3CH2CH2CH3 Butane 7.178 8.020 -0.842
CH3COCH3 Acetone 5.434 6.270 -0.836
CH2F2 Methane, difluoro- 1.933 2.761 -0.827
CH3CH(CH3)CH3 Isobutane 7.187 8.009 -0.822
C2H5SC2H5 Diethyl sulfide 9.733 10.549 -0.816
HCOOH Formic acid 2.523 3.319 -0.797
CH2CCH2 allene 4.933 5.690 -0.757
C3H7OH 1-Propanol 5.917 6.670 -0.753
H2CO Formaldehyde 2.035 2.770 -0.735
CH3OH Methyl alcohol 2.477 3.210 -0.733
PH3 Phosphine 3.518 4.237 -0.718
BF3 Borane, trifluoro- 1.704 2.420 -0.716
HCN Hydrogen cyanide 1.880 2.593 -0.713
CH3CHOHCH3 Isopropyl alcohol 5.970 6.670 -0.700
NH3 Ammonia 1.404 2.103 -0.699
CH3NH2 methyl amine 3.074 3.754 -0.680
O2 Oxygen diatomic 0.887 1.562 -0.675
CH3CN Acetonitrile 3.620 4.280 -0.660
CO2 Carbon dioxide 1.854 2.507 -0.653
H2O Water 0.866 1.501 -0.636
CH3NHCH3 Dimethylamine 4.848 5.447 -0.599
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.102 1.698 -0.596
CH3F Methyl fluoride 1.957 2.540 -0.583
H Hydrogen atom 0.088 0.667 -0.579
C2H6 Ethane 3.657 4.226 -0.569
FCN Cyanogen fluoride 2.003 2.550 -0.547
C3H2N2 Malononitrile 5.261 5.790 -0.528
F2 Fluorine diatomic 0.653 1.160 -0.507
C2H6 Ethane 3.741 4.226 -0.485
CH3CHO Acetaldehyde 3.798 4.278 -0.480
C3H8 Propane 5.463 5.921 -0.459
CO Carbon monoxide 1.498 1.953 -0.455
N2 Nitrogen diatomic 1.273 1.710 -0.437
CH4 Methane 2.023 2.448 -0.425
N(CH3)3 Trimethylamine 6.656 7.076 -0.420
F Fluorine atom 0.151 0.557 -0.406
HF Hydrogen fluoride 0.405 0.800 -0.395
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 1.663 1.953 -0.290
C5H8 Spiropentane 7.850 8.049 -0.199
H2+ Hydrogen cation 0.335 0.469 -0.134
He Helium atom 0.095 0.208 -0.113
C5H12 Butane, 2-methyl- 8.852 8.770 0.083
Be Beryllium atom 5.997 5.600 0.397
C10H8 Azulene 16.964 15.520 1.444
CaO Calcium monoxide 6.563 2.841 3.722
MgO magnesium oxide 7.232 1.750 5.482