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Comparison of polarizabilities for B1B95/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.919    
CH3CHClCH2CH3 Butane, 2-chloro- 8.427 12.499 -4.072
TiCl4 Titanium tetrachloride 11.236 15.001 -3.764
PBr3 Phosphorus tribromide 10.788 14.380 -3.591
C16H10 Pyrene 26.154 29.720 -3.566
CHBr3 bromoform 8.593 11.840 -3.247
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.397 11.301 -2.903
PCl3 Phosphorus trichloride 7.797 10.634 -2.837
C14H10 Anthracene 23.868 26.700 -2.832
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 8.057 10.500 -2.443
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
C5H12O 1-Pentanol 9.196 11.581 -2.385
CH2CHCHCH2 1,3-Butadiene 6.507 8.881 -2.373
BCl3 Borane, trichloro- 6.364 8.700 -2.336
HI Hydrogen iodide 3.214 5.453 -2.239
CH2Cl2 Methylene chloride 4.446 6.659 -2.213
CFCl3 Trichloromonofluoromethane 6.049 8.249 -2.201
Br2 Bromine diatomic 4.239 6.431 -2.192
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.215 8.401 -2.186
(CH3)3CC(CH3)3 tetramethylbutane 13.461 15.610 -2.148
CH3CCl3 Ethane, 1,1,1-trichloro- 7.974 10.120 -2.145
CHCl3 Chloroform 5.995 8.129 -2.135
CH3I methyl iodide 5.214 7.325 -2.110
CHFCl2 fluorodichloromethane 4.542 6.611 -2.068
CHClCCl2 Trichloroethylene 7.723 9.751 -2.027
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.008 8.030 -2.023
Cl2 Chlorine diatomic 2.592 4.610 -2.018
C10H8 naphthalene 15.420 17.400 -1.980
CCl2O Phosgene 4.834 6.790 -1.956
C6H5OCH3 Anisole 11.187 13.100 -1.913
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.238 8.150 -1.912
C6H5CHO benzaldehyde 10.917 12.800 -1.884
CH2CHCHCH2 1,3-Butadiene 7.010 8.881 -1.871
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.138 8.000 -1.862
C5H11Cl Pentane, 1-chloro- 10.139 12.000 -1.861
BrCN Cyanogen bromide 3.996 5.824 -1.828
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.825
CH3Br methyl bromide 3.806 5.610 -1.804
C9H20 Nonane 15.573 17.370 -1.797
CH3CHCl2 Ethane, 1,1-dichloro- 6.392 8.161 -1.768
C6H15N triethylamine 11.654 13.380 -1.726
CF3Br Bromotrifluoromethane 3.929 5.650 -1.721
CH2CCl2 Ethene, 1,1-dichloro- 6.109 7.830 -1.721
C6H5CHCH2 Styrene 12.697 14.409 -1.713
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.806 6.499 -1.693
C6H4Cl2 1,3-dichlorobenzene 12.052 13.729 -1.677
CH3CH2Cl Ethyl chloride 4.919 6.590 -1.671
HBr hydrogen bromide 1.945 3.616 -1.670
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.838 6.499 -1.661
C2H4S Thiirane 5.255 6.910 -1.655
CH3SCH3 Dimethyl sulfide 5.899 7.550 -1.651
C2H6O2S Dimethyl sulfone 6.761 8.401 -1.639
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.376 8.000 -1.625
C6H5OH phenol 9.288 10.909 -1.621
C6H5F Fluorobenzene 8.610 10.200 -1.590
H2Se Hydrogen selenide 3.196 4.770 -1.574
C5H5N Pyridine 7.923 9.493 -1.570
C6H5Cl chlorobenzene 10.307 11.861 -1.554
CH2ClCH2OH 2-Chloroethanol 5.329 6.880 -1.551
PF3 Phosphorus trifluoride 2.866 4.414 -1.549
C6H4O2 parabenzoquinone 9.691 11.229 -1.539
CF3Cl Methane, chlorotrifluoro- 3.140 4.650 -1.510
CH3CH2SH ethanethiol 5.885 7.380 -1.495
C5H12 Propane, 2,2-dimethyl- 8.749 10.240 -1.490
C6H5NH2 aniline 10.093 11.581 -1.488
OCS Carbonyl sulfide 3.609 5.090 -1.481
Cl Chlorine atom 0.724 2.180 -1.456
C6H12 hex-1-ene 10.204 11.650 -1.446
C4H5N Pyrrole 6.499 7.940 -1.441
CH3CH2SH ethanethiol 5.956 7.380 -1.424
C2H8N2 Ethylenediamine 5.794 7.200 -1.407
CH2FCl fluorochloromethane 3.122 4.509 -1.388
C4H4O Furan 5.847 7.230 -1.383
C6H5NO2 Nitrobenzene 10.883 12.259 -1.376
CH3Cl Methyl chloride 3.050 4.416 -1.366
C6H10O cyclohexanone 9.703 11.061 -1.358
C6H10 1-Hexyne 9.545 10.900 -1.356
C6H6 Benzene 8.606 9.959 -1.353
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.534 9.879 -1.346
Si2H6 disilane 8.076 9.410 -1.334
C6H5CH3 toluene 10.531 11.861 -1.330
C5H10O 3-Pentanone 8.603 9.930 -1.327
C8H18 Octane 13.917 15.239 -1.322
C5H12O Propane, 1-ethoxy- 9.369 10.680 -1.311
C3H7OC3H7 di-n-propyl ether 10.909 12.219 -1.310
H2S Hydrogen sulfide 2.323 3.631 -1.308
CH3SOCH3 Dimethyl sulfoxide 6.668 7.969 -1.301
CH3CH(NH2)CH3 2-Propanamine 6.468 7.769 -1.301
C5H8O Cyclopentanone 7.949 9.250 -1.300
C4H10O Methyl propyl ether 7.565 8.860 -1.295
C5H10 2-Pentene, (E)- 8.545 9.839 -1.294
C4H6O2 2,3-Butanedione 6.917 8.201 -1.283
CHF2Cl difluorochloromethane 3.161 4.440 -1.278
CH3CH2COOH Propanoic Acid 5.685 6.960 -1.275
CH2CHCH2CH2CH3 1-pentene 8.384 9.650 -1.266
CH3CCH propyne 4.285 5.550 -1.265
C5H10O 2-Pentanone 8.674 9.930 -1.256
C3H7NO dimethylformamide 6.557 7.809 -1.253
C3H8O3 1,2,3-Propanetriol 6.615 7.860 -1.245
C4H4S Thiophene 7.768 9.010 -1.241
C4H4O2 2-Oxetanone, 4-methylene- 6.778 8.000 -1.222
O3 Ozone 1.864 3.079 -1.215
CHOCHCHCH3 2-Butenal 7.286 8.500 -1.214
SF6 Sulfur Hexafluoride 3.280 4.490 -1.210
C3H7OC3H7 di-n-propyl ether 11.015 12.219 -1.204
CH3CCCH3 2-Butyne 6.284 7.480 -1.196
C3H7ONO Propyl nitrite 7.306 8.500 -1.193
C5H11N Piperidine 9.128 10.320 -1.192
HCl Hydrogen chloride 1.324 2.515 -1.191
C7H16 heptane 12.181 13.371 -1.190
SeF6 Selenium hexafluoride 4.136 5.320 -1.183
C3H8O2 Methane, dimethoxy- 6.524 7.700 -1.176
C6H14 Hexane 10.458 11.630 -1.172
C2H6O2 1,2-Ethanediol 4.544 5.710 -1.166
CH2CO Ketene 3.234 4.400 -1.165
CHOCH2CH2CH3 Butanal 7.019 8.180 -1.161
C4H8O2 Ethyl acetate 7.466 8.620 -1.154
NH2CH2CH2CH3 1-Propanamine 6.548 7.700 -1.152
Ar Argon atom 0.524 1.664 -1.140
C5H12 Pentane 8.743 9.879 -1.136
CH2CHCHO Acrolein 5.249 6.379 -1.130
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.922 8.049 -1.127
CH3COCH2CH3 2-Butanone 7.072 8.190 -1.118
C4H10O 1-Butanol 7.452 8.570 -1.118
C3H7ONO Propyl nitrite 7.390 8.500 -1.110
CH3CH2NH2 Ethylamine 4.767 5.870 -1.103
N2H4 Hydrazine 2.358 3.460 -1.102
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.779 7.880 -1.102
C2H2 Acetylene 2.409 3.487 -1.078
C4H8O Furan, tetrahydro- 6.807 7.880 -1.073
C4H10O 2-Butanol, (.+/-.)- 7.498 8.570 -1.071
CH3CH2CH2CH3 Butane 6.958 8.020 -1.062
CH3COOCH3 methyl acetate 5.749 6.811 -1.061
C4H10O Ethoxy ethane 7.669 8.730 -1.061
CH3COOH Acetic acid 4.092 5.149 -1.058
HCOOC2H5 Ethyl formate 5.825 6.880 -1.055
SO2 Sulfur dioxide 2.830 3.882 -1.053
C4H2 Diacetylene 5.759 6.811 -1.052
C4H8O2 1,4-Dioxane 7.380 8.430 -1.051
CH2CHCH2CH3 1-Butene 6.781 7.830 -1.049
C2N2 Cyanogen 3.973 5.015 -1.041
CH3NO2 Methane, nitro- 3.774 4.800 -1.026
C3H6O3 1,3,5-Trioxane 5.994 7.020 -1.025
CH3OCH3 Dimethyl ether 4.145 5.160 -1.015
CH3CH2CHO Propanal 5.336 6.350 -1.013
CHONH2 formamide 3.069 4.080 -1.011
CHONH2 formamide 3.069 4.080 -1.010
C5H11N Piperidine 9.323 10.320 -0.997
NF3 Nitrogen trifluoride 1.819 2.810 -0.991
C6H5CN phenyl cyanide 10.992 11.981 -0.989
CH3CONH2 Acetamide 4.683 5.670 -0.986
C4H5N (E)-2-Butenenitrile 7.219 8.201 -0.981
CH3OCHO methyl formate 4.072 5.050 -0.978
CH3CH2OH Ethanol 4.137 5.112 -0.975
CH3CH2CH2CH3 Butane 7.048 8.020 -0.972
NO2 Nitrogen dioxide 1.940 2.910 -0.971
GeF4 Germanium tetrafluoride 3.080 4.050 -0.970
SiF4 Silicon tetrafluoride 2.353 3.319 -0.966
CH2CHCH3 Propene 5.025 5.990 -0.964
C2H5SC2H5 Diethyl sulfide 9.585 10.549 -0.964
CH3CHCHCH3 2-Butene, (E)- 6.917 7.880 -0.963
C3H5Cl 1-Propene, 3-chloro- 6.448 7.400 -0.952
C5H9N Propanenitrile, 2,2-dimethyl- 8.640 9.591 -0.951
CH3CF3 Ethane, 1,1,1-trifluoro- 3.467 4.400 -0.933
CF4 Carbon tetrafluoride 1.900 2.824 -0.924
C3H6 Cyclopropane 4.716 5.640 -0.924
C2H4O Ethylene oxide 3.518 4.431 -0.913
C2H4 Ethylene 3.278 4.188 -0.910
CH3COCH3 Acetone 5.363 6.270 -0.906
PF5 Phosphorus pentafluoride 2.753 3.650 -0.897
CHF3 Methane, trifluoro- 1.905 2.801 -0.895
N2O Nitrous oxide 2.117 2.998 -0.881
SiH4 Silane 3.903 4.777 -0.874
C3H7OH 1-Propanol 5.802 6.670 -0.868
CH2F2 Methane, difluoro- 1.899 2.761 -0.862
HCOOH Formic acid 2.480 3.319 -0.839
CH3CH(CH3)CH3 Isobutane 7.187 8.009 -0.822
CH2CCH2 allene 4.872 5.690 -0.818
CH3OH Methyl alcohol 2.399 3.210 -0.811
CH3CHOHCH3 Isopropyl alcohol 5.860 6.670 -0.809
H2CO Formaldehyde 1.999 2.770 -0.771
PH3 Phosphine 3.518 4.237 -0.718
BF3 Borane, trifluoro- 1.704 2.420 -0.716
H2O Water 0.786 1.501 -0.715
HCN Hydrogen cyanide 1.880 2.593 -0.713
CH3NHCH3 Dimethylamine 4.737 5.447 -0.711
CH3CN Acetonitrile 3.580 4.280 -0.699
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
CO2 Carbon dioxide 1.854 2.507 -0.653
C2H6 Ethane 3.574 4.226 -0.652
CH3F Methyl fluoride 1.907 2.540 -0.633
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.102 1.698 -0.596
H Hydrogen atom 0.088 0.667 -0.579
C2H6 Ethane 3.659 4.226 -0.567
C3H8 Propane 5.359 5.921 -0.563
N(CH3)3 Trimethylamine 6.518 7.076 -0.558
C3H2N2 Malononitrile 5.237 5.790 -0.553
FCN Cyanogen fluoride 2.003 2.550 -0.547
CH3CHO Acetaldehyde 3.746 4.278 -0.532
F2 Fluorine diatomic 0.653 1.160 -0.507
CH4 Methane 1.958 2.448 -0.490
CO Carbon monoxide 1.498 1.953 -0.455
N2 Nitrogen diatomic 1.273 1.710 -0.437
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 7.778 8.049 -0.272
C5H12 Butane, 2-methyl- 8.700 8.770 -0.069
Be Beryllium atom 5.997 5.600 0.397
C10H8 Azulene 16.834 15.520 1.314
CaO Calcium monoxide 6.563 2.841 3.722
MgO magnesium oxide 7.232 1.750 5.482