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Comparison of polarizabilities for B3LYP/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.968    
CH3CHClCH2CH3 Butane, 2-chloro- 8.627 12.499 -3.872
TiCl4 Titanium tetrachloride 11.480 15.001 -3.520
PBr3 Phosphorus tribromide 11.217 14.380 -3.163
CHBr3 bromoform 8.775 11.840 -3.065
C16H10 Pyrene 26.768 29.720 -2.951
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.611 11.301 -2.690
PCl3 Phosphorus trichloride 8.063 10.634 -2.571
CSe2 Carbon diselenide 8.779 11.269 -2.491
CS2 Carbon disulfide 6.298 8.749 -2.451
AsCl3 Arsenous trichloride 9.023 11.370 -2.347
BCl3 Borane, trichloro- 6.431 8.700 -2.269
CH2ClCHCl2 1,1,2-trichloroethane 8.003 10.260 -2.258
SiCl4 Silane, tetrachloro- 9.016 11.269 -2.254
CCl4 Carbon tetrachloride 7.764 10.002 -2.238
HI Hydrogen iodide 3.241 5.453 -2.212
CCl3CHO trichloroacetaldehyde 8.294 10.500 -2.206
CH2CHCHCH2 1,3-Butadiene 6.691 8.881 -2.190
C5H12O 1-Pentanol 9.437 11.581 -2.143
GeCl4 Germanium Tetrachloride 10.390 12.490 -2.101
CH2Cl2 Methylene chloride 4.561 6.659 -2.099
CFCl3 Trichloromonofluoromethane 6.176 8.249 -2.073
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.388 8.401 -2.012
CHCl3 Chloroform 6.137 8.129 -1.993
CHFCl2 fluorodichloromethane 4.645 6.611 -1.966
CH3CCl3 Ethane, 1,1,1-trichloro- 8.159 10.120 -1.960
Cl2 Chlorine diatomic 2.679 4.610 -1.931
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.114 8.030 -1.916
CHClCCl2 Trichloroethylene 7.852 9.751 -1.898
CCl2O Phosgene 4.931 6.790 -1.859
BrCN Cyanogen bromide 4.016 5.824 -1.808
(CH3)3CC(CH3)3 tetramethylbutane 13.804 15.610 -1.806
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.355 8.150 -1.795
CF2Cl2 difluorodichloromethane 4.631 6.370 -1.740
CH3Br methyl bromide 3.901 5.610 -1.709
CH2CHCHCH2 1,3-Butadiene 7.174 8.881 -1.706
C10H8 naphthalene 15.702 17.400 -1.697
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.318 8.000 -1.683
C6H5CHO benzaldehyde 11.121 12.800 -1.679
C6H5OCH3 Anisole 11.432 13.100 -1.668
CF3Br Bromotrifluoromethane 3.983 5.650 -1.667
CH3CHCl2 Ethane, 1,1-dichloro- 6.549 8.161 -1.612
CH2CCl2 Ethene, 1,1-dichloro- 6.222 7.830 -1.608
C5H11Cl Pentane, 1-chloro- 10.398 12.000 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.957 6.499 -1.542
CH3CH2Cl Ethyl chloride 5.052 6.590 -1.538
H2Se Hydrogen selenide 3.248 4.770 -1.522
C2H4S Thiirane 5.389 6.910 -1.520
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.986 6.499 -1.514
PF3 Phosphorus trifluoride 2.904 4.414 -1.511
CH3SCH3 Dimethyl sulfide 6.082 7.550 -1.469
CF3Cl Methane, chlorotrifluoro- 3.188 4.650 -1.462
Cl Chlorine atom 0.722 2.180 -1.458
C6H5CHCH2 Styrene 12.956 14.409 -1.453
OCS Carbonyl sulfide 3.645 5.090 -1.445
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.558 8.000 -1.442
C6H5OH phenol 9.470 10.909 -1.440
C6H5F Fluorobenzene 8.762 10.200 -1.438
C5H5N Pyridine 8.063 9.493 -1.430
C2H6O2S Dimethyl sulfone 6.972 8.401 -1.428
C6H4Cl2 1,3-dichlorobenzene 12.308 13.729 -1.421
C6H4O2 parabenzoquinone 9.834 11.229 -1.395
C6H5Cl chlorobenzene 10.485 11.861 -1.376
CH2ClCH2OH 2-Chloroethanol 5.516 6.880 -1.365
C9H20 Nonane 16.032 17.370 -1.338
C6H15N triethylamine 12.047 13.380 -1.332
CH2FCl fluorochloromethane 3.203 4.509 -1.306
C4H5N Pyrrole 6.635 7.940 -1.304
CH3CH2SH ethanethiol 6.079 7.380 -1.301
C5H12 Propane, 2,2-dimethyl- 8.940 10.240 -1.300
C3H8O2 Methane, dimethoxy- 6.401 7.700 -1.298
C6H5NH2 aniline 10.291 11.581 -1.289
CH3Cl Methyl chloride 3.141 4.416 -1.275
C4H4O Furan 5.958 7.230 -1.272
H2S Hydrogen sulfide 2.364 3.631 -1.266
C2H8N2 Ethylenediamine 5.977 7.200 -1.223
CHF2Cl difluorochloromethane 3.229 4.440 -1.211
CH3CH2SH ethanethiol 6.177 7.380 -1.202
O3 Ozone 1.883 3.079 -1.197
C6H6 Benzene 8.769 9.959 -1.190
CH3CCH propyne 4.362 5.550 -1.188
HCl Hydrogen chloride 1.343 2.515 -1.172
C6H12 hex-1-ene 10.487 11.650 -1.164
C6H5NO2 Nitrobenzene 11.096 12.259 -1.163
C6H10 1-Hexyne 9.739 10.900 -1.162
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.733 9.879 -1.147
Ar Argon atom 0.522 1.664 -1.142
C6H5CH3 toluene 10.726 11.861 -1.135
C5H10O 3-Pentanone 8.796 9.930 -1.134
CH3CH(NH2)CH3 2-Propanamine 6.645 7.769 -1.124
C5H8O Cyclopentanone 8.128 9.250 -1.121
CH2CO Ketene 3.282 4.400 -1.118
C5H10 2-Pentene, (E)- 8.729 9.839 -1.110
C4H4O2 2-Oxetanone, 4-methylene- 6.892 8.000 -1.109
C4H6O2 2,3-Butanedione 7.096 8.201 -1.104
C3H8O2 Methane, dimethoxy- 6.600 7.700 -1.099
C3H7NO dimethylformamide 6.711 7.809 -1.098
NH2CH2CH2CH3 1-Propanamine 6.602 7.700 -1.098
CH3CH2COOH Propanoic Acid 5.863 6.960 -1.097
SF6 Sulfur Hexafluoride 3.398 4.490 -1.092
CH3CCCH3 2-Butyne 6.395 7.480 -1.086
Si2H6 disilane 8.325 9.410 -1.085
C4H10O Methyl propyl ether 7.778 8.860 -1.082
C4H4S Thiophene 7.929 9.010 -1.081
CH3SOCH3 Dimethyl sulfoxide 6.895 7.969 -1.075
CHOCHCHCH3 2-Butenal 7.428 8.500 -1.072
C5H10O 2-Pentanone 8.870 9.930 -1.060
CH3COCH2CH3 2-Butanone 7.131 8.190 -1.059
C5H12O Propane, 1-ethoxy- 9.622 10.680 -1.058
CH2CHCH2CH2CH3 1-pentene 8.614 9.650 -1.036
C2H2 Acetylene 2.458 3.487 -1.029
C3H8O3 1,2,3-Propanetriol 6.832 7.860 -1.028
C4H2 Diacetylene 5.786 6.811 -1.024
CH2CHCHO Acrolein 5.360 6.379 -1.019
SO2 Sulfur dioxide 2.864 3.882 -1.019
C2N2 Cyanogen 3.998 5.015 -1.017
C2H6O2 1,2-Ethanediol 4.698 5.710 -1.012
C5H10 Cyclopentane 8.166 9.170 -1.004
C5H11N Piperidine 9.319 10.320 -1.000
CHOCH2CH2CH3 Butanal 7.181 8.180 -0.999
SeF6 Selenium hexafluoride 4.327 5.320 -0.993
C8H18 Octane 14.250 15.239 -0.989
N2H4 Hydrazine 2.488 3.460 -0.972
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.083 8.049 -0.966
C3H7OC3H7 di-n-propyl ether 11.258 12.219 -0.961
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.923 7.880 -0.957
NO2 Nitrogen dioxide 1.955 2.910 -0.955
CH3COOH Acetic acid 4.196 5.149 -0.954
CH3CH2NH2 Ethylamine 4.917 5.870 -0.952
CH3NO2 Methane, nitro- 3.855 4.800 -0.945
NF3 Nitrogen trifluoride 1.866 2.810 -0.943
SiF4 Silicon tetrafluoride 2.377 3.319 -0.943
CH2CHCH2CH2CH3 1-pentene 8.712 9.650 -0.938
C3H7ONO Propyl nitrite 7.567 8.500 -0.933
C4H8O Furan, tetrahydro- 6.951 7.880 -0.930
C5H11N Piperidine 9.394 10.320 -0.926
C4H8O2 Ethyl acetate 7.696 8.620 -0.924
C5H12 Pentane 8.958 9.879 -0.922
C6H14 Hexane 10.711 11.630 -0.919
GeF4 Germanium tetrafluoride 3.132 4.050 -0.917
CH3COOCH3 methyl acetate 5.895 6.811 -0.915
HCOOC2H5 Ethyl formate 5.974 6.880 -0.907
CF4 Carbon tetrafluoride 1.922 2.824 -0.902
CH3CH2CHO Propanal 5.459 6.350 -0.891
CH2CHCH2CH3 1-Butene 6.941 7.830 -0.889
C2H4 Ethylene 3.299 4.188 -0.889
CHONH2 formamide 3.191 4.080 -0.888
CHONH2 formamide 3.192 4.080 -0.888
C4H10O 1-Butanol 7.696 8.570 -0.873
CH3OCH3 Dimethyl ether 4.287 5.160 -0.873
C4H10O 2-Butanol, (.+/-.)- 7.698 8.570 -0.872
C4H8O2 1,4-Dioxane 7.559 8.430 -0.872
C3H6O3 1,3,5-Trioxane 6.148 7.020 -0.871
C4H5N (E)-2-Butenenitrile 7.330 8.201 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
CH3OCHO methyl formate 4.184 5.050 -0.866
CH3CF3 Ethane, 1,1,1-trifluoro- 3.536 4.400 -0.863
CH3CONH2 Acetamide 4.810 5.670 -0.860
CHF3 Methane, trifluoro- 1.942 2.801 -0.858
CH3CH2CH2CH3 Butane 7.164 8.020 -0.856
C3H7ONO Propyl nitrite 7.645 8.500 -0.855
PF5 Phosphorus pentafluoride 2.796 3.650 -0.854
SiH4 Silane 3.925 4.777 -0.852
C3H7OC3H7 di-n-propyl ether 11.371 12.219 -0.848
C4H10O Ethoxy ethane 7.882 8.730 -0.847
CH2CHCH3 Propene 5.143 5.990 -0.847
CH3CH2OH Ethanol 4.268 5.112 -0.844
C2H4O Ethylene oxide 3.602 4.431 -0.829
C3H6 Cyclopropane 4.815 5.640 -0.825
CH3CHCHCH3 2-Butene, (E)- 7.064 7.880 -0.817
C6H5CN phenyl cyanide 11.164 11.981 -0.816
CH2F2 Methane, difluoro- 1.952 2.761 -0.809
CH3CH2CH2CH3 Butane 7.224 8.020 -0.796
C5H9N Propanenitrile, 2,2-dimethyl- 8.795 9.591 -0.796
CH3COCH3 Acetone 5.482 6.270 -0.788
CH3CH(CH3)CH3 Isobutane 7.229 8.009 -0.780
C3H5Cl 1-Propene, 3-chloro- 6.625 7.400 -0.775
HCOOH Formic acid 2.555 3.319 -0.765
H2CO Formaldehyde 2.053 2.770 -0.717
CH2CCH2 allene 4.974 5.690 -0.716
HCN Hydrogen cyanide 1.887 2.593 -0.706
BF3 Borane, trifluoro- 1.715 2.420 -0.705
C3H7OH 1-Propanol 5.966 6.670 -0.704
CH3OH Methyl alcohol 2.514 3.210 -0.696
C2H5SC2H5 Diethyl sulfide 9.855 10.549 -0.694
NH3 Ammonia 1.418 2.103 -0.684
O2 Oxygen diatomic 0.896 1.562 -0.666
PH3 Phosphine 3.576 4.237 -0.661
CH3NH2 methyl amine 3.102 3.754 -0.652
CH3CHOHCH3 Isopropyl alcohol 6.020 6.670 -0.649
CH3CN Acetonitrile 3.636 4.280 -0.644
CO2 Carbon dioxide 1.867 2.507 -0.640
H2O Water 0.877 1.501 -0.624
C12H10 biphenyl 19.033 19.640 -0.607
O2 Oxygen diatomic 0.972 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
H Hydrogen atom 0.088 0.667 -0.579
CH3F Methyl fluoride 1.983 2.540 -0.557
CH3NHCH3 Dimethylamine 4.892 5.447 -0.555
C2H6 Ethane 3.697 4.226 -0.529
C3H2N2 Malononitrile 5.281 5.790 -0.509
F2 Fluorine diatomic 0.663 1.160 -0.498
C2H6 Ethane 3.766 4.226 -0.460
CO Carbon monoxide 1.505 1.953 -0.448
CH3CHO Acetaldehyde 3.836 4.278 -0.442
N2 Nitrogen diatomic 1.279 1.710 -0.431
C3H8 Propane 5.498 5.921 -0.423
F Fluorine atom 0.151 0.557 -0.406
CH4 Methane 2.043 2.448 -0.405
HF Hydrogen fluoride 0.410 0.800 -0.390
N(CH3)3 Trimethylamine 6.712 7.076 -0.364
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.334
CO Carbon monoxide 1.731 1.953 -0.222
C5H8 Spiropentane 7.913 8.049 -0.136
H2+ Hydrogen cation 0.337 0.469 -0.132
He Helium atom 0.095 0.208 -0.113
C5H12 Butane, 2-methyl- 8.901 8.770 0.132
Be Beryllium atom 6.177 5.600 0.577
C10H8 Azulene 17.189 15.520 1.669
CaO Calcium monoxide 6.964 2.841 4.123
MgO magnesium oxide 7.039 1.750 5.289