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Comparison of polarizabilities for wB97X-D/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.937    
CH3CHClCH2CH3 Butane, 2-chloro- 8.473 12.499 -4.026
TiCl4 Titanium tetrachloride 11.072 15.001 -3.929
C16H10 Pyrene 25.959 29.720 -3.761
PBr3 Phosphorus tribromide 10.671 14.380 -3.709
CHBr3 bromoform 8.502 11.840 -3.338
C14H10 Anthracene 23.562 26.700 -3.138
PCl3 Phosphorus trichloride 7.669 10.634 -2.965
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.455 11.301 -2.846
AsCl3 Arsenous trichloride 8.658 11.370 -2.712
SiCl4 Silane, tetrachloro- 8.685 11.269 -2.584
GeCl4 Germanium Tetrachloride 9.918 12.490 -2.573
CCl4 Carbon tetrachloride 7.439 10.002 -2.563
CCl3CHO trichloroacetaldehyde 8.002 10.500 -2.498
CS2 Carbon disulfide 6.251 8.749 -2.498
CH2ClCHCl2 1,1,2-trichloroethane 7.764 10.260 -2.496
C14H10 Phenanthrene 22.331 24.779 -2.448
BCl3 Borane, trichloro- 6.277 8.700 -2.423
CSe2 Carbon diselenide 8.916 11.269 -2.353
C5H12O 1-Pentanol 9.278 11.581 -2.302
CH2CHCHCH2 1,3-Butadiene 6.583 8.881 -2.297
CFCl3 Trichloromonofluoromethane 5.972 8.249 -2.278
CH2Cl2 Methylene chloride 4.441 6.659 -2.218
CH3CCl3 Ethane, 1,1,1-trichloro- 7.913 10.120 -2.206
CHCl3 Chloroform 5.935 8.129 -2.195
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.216 8.401 -2.184
Br2 Bromine diatomic 4.261 6.431 -2.170
CHFCl2 fluorodichloromethane 4.511 6.611 -2.099
CHClCCl2 Trichloroethylene 7.670 9.751 -2.080
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.010 8.030 -2.020
Cl2 Chlorine diatomic 2.591 4.610 -2.019
C10H8 naphthalene 15.383 17.400 -2.017
CCl2O Phosgene 4.783 6.790 -2.007
(CH3)3CC(CH3)3 tetramethylbutane 13.630 15.610 -1.980
(CH3)3CC(CH3)3 tetramethylbutane 13.641 15.610 -1.969
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.218 8.150 -1.932
C6H5CHO benzaldehyde 10.891 12.800 -1.909
C6H5OCH3 Anisole 11.224 13.100 -1.875
CF2Cl2 difluorodichloromethane 4.496 6.370 -1.874
BrCN Cyanogen bromide 3.980 5.824 -1.844
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.181 8.000 -1.820
CH2CHCHCH2 1,3-Butadiene 7.062 8.881 -1.818
C5H11Cl Pentane, 1-chloro- 10.208 12.000 -1.792
CH3CHCl2 Ethane, 1,1-dichloro- 6.392 8.161 -1.769
CH3Br methyl bromide 3.860 5.610 -1.750
C6H5CHCH2 Styrene 12.661 14.409 -1.749
CF3Br Bromotrifluoromethane 3.909 5.650 -1.742
CH2CCl2 Ethene, 1,1-dichloro- 6.099 7.830 -1.731
C6H4Cl2 1,3-dichlorobenzene 12.040 13.729 -1.689
C2H6O2S Dimethyl sulfone 6.754 8.401 -1.647
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.863 6.499 -1.637
HBr hydrogen bromide 1.979 3.616 -1.636
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.370 8.000 -1.631
CH3CH2Cl Ethyl chloride 4.964 6.590 -1.626
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.882 6.499 -1.617
C9H20 Nonane 15.769 17.370 -1.601
C6H15N triethylamine 11.781 13.380 -1.599
C6H4O2 parabenzoquinone 9.636 11.229 -1.593
C2H4S Thiirane 5.317 6.910 -1.593
C4H4N2O2 Uracil 8.499 10.090 -1.591
CH3SCH3 Dimethyl sulfide 5.962 7.550 -1.588
C6H5OH phenol 9.329 10.909 -1.581
PF3 Phosphorus trifluoride 2.851 4.414 -1.564
C6H5Cl chlorobenzene 10.314 11.861 -1.546
C6H5F Fluorobenzene 8.656 10.200 -1.544
H2Se Hydrogen selenide 3.234 4.770 -1.536
CF3Cl Methane, chlorotrifluoro- 3.116 4.650 -1.534
C5H5N Pyridine 7.969 9.493 -1.524
CH2ClCH2OH 2-Chloroethanol 5.406 6.880 -1.474
OCS Carbonyl sulfide 3.618 5.090 -1.473
C3H8O2 Methane, dimethoxy- 6.232 7.700 -1.468
C6H5NH2 aniline 10.121 11.581 -1.460
C5H12 Propane, 2,2-dimethyl- 8.812 10.240 -1.427
C6H5NO2 Nitrobenzene 10.836 12.259 -1.423
CH3CH2SH ethanethiol 5.965 7.380 -1.414
C4H5N Pyrrole 6.560 7.940 -1.380
CH2FCl fluorochloromethane 3.137 4.509 -1.372
C2H8N2 Ethylenediamine 5.837 7.200 -1.364
C6H10O cyclohexanone 9.710 11.061 -1.351
C4H4O Furan 5.890 7.230 -1.340
CH3CH2SH ethanethiol 6.043 7.380 -1.337
C3H7NO dimethylformamide 6.479 7.809 -1.331
CH3Cl Methyl chloride 3.095 4.416 -1.320
H2S Hydrogen sulfide 2.312 3.631 -1.319
C6H12 hex-1-ene 10.340 11.650 -1.310
C6H10 1-Hexyne 9.592 10.900 -1.308
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.577 9.879 -1.303
CH3SOCH3 Dimethyl sulfoxide 6.669 7.969 -1.300
CHF2Cl difluorochloromethane 3.152 4.440 -1.288
C6H6 Benzene 8.676 9.959 -1.284
C5H10O 3-Pentanone 8.652 9.930 -1.278
C6H5CH3 toluene 10.583 11.861 -1.278
C3H8O2 Methane, dimethoxy- 6.442 7.700 -1.257
Si2H6 disilane 8.156 9.410 -1.254
CH3CH(NH2)CH3 2-Propanamine 6.528 7.769 -1.241
C3H7NO dimethylformamide 6.572 7.809 -1.238
C3H7NO dimethylformamide 6.572 7.809 -1.238
C4H6O2 2,3-Butanedione 6.964 8.201 -1.237
C5H12O Propane, 1-ethoxy- 9.443 10.680 -1.236
C5H8O Cyclopentanone 8.016 9.250 -1.234
C4H6O2 2,3-Butanedione 6.968 8.201 -1.232
C4H6O2 2,3-Butanedione 6.969 8.201 -1.231
SF6 Sulfur Hexafluoride 3.261 4.490 -1.229
CH3CCH propyne 4.325 5.550 -1.225
C5H10 2-Pentene, (E)- 8.617 9.839 -1.222
C4H10O Methyl propyl ether 7.641 8.860 -1.219
CHOCHCHCH3 2-Butenal 7.285 8.500 -1.215
C4H4O2 2-Oxetanone, 4-methylene- 6.791 8.000 -1.209
CH3CH2COOH Propanoic Acid 5.751 6.960 -1.209
NH2CH2CH2CH3 1-Propanamine 6.491 7.700 -1.208
C4H4S Thiophene 7.803 9.010 -1.207
C8H18 Octane 14.037 15.239 -1.202
O3 Ozone 1.880 3.079 -1.199
C5H10O 2-Pentanone 8.732 9.930 -1.198
HCl Hydrogen chloride 1.317 2.515 -1.197
C5H10O 2-Pentanone 8.733 9.930 -1.197
C3H8O3 1,2,3-Propanetriol 6.663 7.860 -1.197
CH3CCCH3 2-Butyne 6.291 7.480 -1.189
CH3COCH2CH3 2-Butanone 7.007 8.190 -1.183
C5H11N Piperidine 9.148 10.320 -1.172
CH3COCH2CH3 2-Butanone 7.021 8.190 -1.169
SeF6 Selenium hexafluoride 4.165 5.320 -1.155
C3H7OC3H7 di-n-propyl ether 11.065 12.219 -1.155
C3H7ONO Propyl nitrite 7.353 8.500 -1.147
CH2CHCH2CH2CH3 1-pentene 8.506 9.650 -1.144
CH2CO Ketene 3.276 4.400 -1.124
C4H2 Diacetylene 5.690 6.811 -1.120
C3H5Cl 1-Propene, 3-chloro- 6.280 7.400 -1.120
C2H6O2 1,2-Ethanediol 4.597 5.710 -1.113
CHOCH2CH2CH3 Butanal 7.069 8.180 -1.111
CH2CHCHO Acrolein 5.280 6.379 -1.099
C12H10 biphenyl 18.543 19.640 -1.097
C5H11N Piperidine 9.224 10.320 -1.095
C5H10 Cyclopentane 8.074 9.170 -1.095
C7H16 heptane 12.287 13.371 -1.084
C4H8O2 Ethyl acetate 7.542 8.620 -1.078
C4H8O2 Ethyl acetate 7.542 8.620 -1.078
SO2 Sulfur dioxide 2.812 3.882 -1.071
C3H7OC3H7 di-n-propyl ether 11.153 12.219 -1.066
C6H14 Hexane 10.567 11.630 -1.063
C2N2 Cyanogen 3.956 5.015 -1.058
C4H8O2 1,4-Dioxane 7.377 8.430 -1.053
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.997 8.049 -1.053
CH3CH2NH2 Ethylamine 4.817 5.870 -1.053
C3H7ONO Propyl nitrite 7.450 8.500 -1.050
CH2CHCH2CH2CH3 1-pentene 8.605 9.650 -1.045
C4H8O Furan, tetrahydro- 6.839 7.880 -1.041
C5H12 Pentane 8.840 9.879 -1.039
CH3COOH Acetic acid 4.111 5.149 -1.039
CH3COOCH3 methyl acetate 5.775 6.811 -1.035
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.846 7.880 -1.035
N2H4 Hydrazine 2.434 3.460 -1.026
HCOOC2H5 Ethyl formate 5.859 6.880 -1.021
C2H2 Acetylene 2.467 3.487 -1.020
C6H5CN phenyl cyanide 10.966 11.981 -1.014
C3H6O3 1,3,5-Trioxane 6.005 7.020 -1.014
GeF4 Germanium tetrafluoride 3.036 4.050 -1.014
CH3NO2 Methane, nitro- 3.788 4.800 -1.011
C4H10O 1-Butanol 7.563 8.570 -1.007
C4H10O 1-Butanol 7.570 8.570 -1.000
SiF4 Silicon tetrafluoride 2.321 3.319 -0.999
C4H10O 2-Butanol, (.+/-.)- 7.572 8.570 -0.997
NF3 Nitrogen trifluoride 1.812 2.810 -0.997
C4H10O Ethoxy ethane 7.734 8.730 -0.996
C4H5N (E)-2-Butenenitrile 7.208 8.201 -0.993
CHONH2 formamide 3.104 4.080 -0.976
CHONH2 formamide 3.104 4.080 -0.976
CH2CHCH2CH3 1-Butene 6.855 7.830 -0.975
CH3CONH2 Acetamide 4.701 5.670 -0.969
CH3CH2CHO Propanal 5.381 6.350 -0.968
CH3OCH3 Dimethyl ether 4.203 5.160 -0.957
NO2 Nitrogen dioxide 1.957 2.910 -0.954
CH3OCHO methyl formate 4.099 5.050 -0.951
C2H5CN ethyl cyanide 5.299 6.240 -0.941
CF4 Carbon tetrafluoride 1.892 2.824 -0.932
CH3CH2CH2CH3 Butane 7.088 8.020 -0.932
PF5 Phosphorus pentafluoride 2.727 3.650 -0.923
CH3CF3 Ethane, 1,1,1-trifluoro- 3.483 4.400 -0.917
CH3CH2OH Ethanol 4.200 5.112 -0.913
CH3CHCHCH3 2-Butene, (E)- 6.972 7.880 -0.909
C5H9N Propanenitrile, 2,2-dimethyl- 8.684 9.591 -0.907
C2H5SC2H5 Diethyl sulfide 9.649 10.549 -0.900
SiH4 Silane 3.882 4.777 -0.896
C2H4 Ethylene 3.293 4.188 -0.895
CHF3 Methane, trifluoro- 1.906 2.801 -0.894
CH3COCH3 Acetone 5.378 6.270 -0.891
CH3COCH3 Acetone 5.379 6.270 -0.891
CH2CHCH3 Propene 5.105 5.990 -0.884
CH3CH2CH2CH3 Butane 7.137 8.020 -0.883
N2O Nitrous oxide 2.129 2.998 -0.869
C2H4O Ethylene oxide 3.563 4.431 -0.868
CH3CH(CH3)CH3 Isobutane 7.151 8.009 -0.858
C3H6 Cyclopropane 4.787 5.640 -0.853
CH2F2 Methane, difluoro- 1.921 2.761 -0.840
HCOOH Formic acid 2.494 3.319 -0.825
C3H7OH 1-Propanol 5.873 6.670 -0.797
CH3CHOHCH3 Isopropyl alcohol 5.917 6.670 -0.753
CH2CCH2 allene 4.943 5.690 -0.747
H2CO Formaldehyde 2.023 2.770 -0.746
CH3OH Methyl alcohol 2.472 3.210 -0.738
BF3 Borane, trifluoro- 1.689 2.420 -0.731
PH3 Phosphine 3.518 4.237 -0.718
NH3 Ammonia 1.396 2.103 -0.707
HCN Hydrogen cyanide 1.888 2.593 -0.705
CH3NH2 methyl amine 3.051 3.754 -0.703
CH3CN Acetonitrile 3.608 4.280 -0.671
O2 Oxygen diatomic 0.896 1.562 -0.666
O2 Oxygen diatomic 0.896 1.562 -0.666
CH3NHCH3 Dimethylamine 4.796 5.447 -0.651
CO2 Carbon dioxide 1.857 2.507 -0.650
H2O Water 0.860 1.501 -0.642
CH3COCH3 Acetone 5.670 6.270 -0.600
O2 Oxygen diatomic 0.974 1.562 -0.587
NO Nitric oxide 1.112 1.698 -0.587
CH3F Methyl fluoride 1.960 2.540 -0.580
C3H2N2 Malononitrile 5.232 5.790 -0.558
C2H6 Ethane 3.669 4.226 -0.557
FCN Cyanogen fluoride 2.005 2.550 -0.545
CH3CHO Acetaldehyde 3.767 4.278 -0.511
F2 Fluorine diatomic 0.653 1.160 -0.508
N(CH3)3 Trimethylamine 6.577 7.076 -0.499
C2H6 Ethane 3.737 4.226 -0.489
C3H8 Propane 5.440 5.921 -0.481
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.286 1.710 -0.424
CH4 Methane 2.028 2.448 -0.420
HF Hydrogen fluoride 0.404 0.800 -0.396
HD Deuterium hydride 0.450 0.791 -0.340
H2 Hydrogen diatomic 0.450 0.787 -0.337
D2 Deuterium diatomic 0.450 0.783 -0.333
CO Carbon monoxide 1.669 1.953 -0.284
C5H8 Spiropentane 7.826 8.049 -0.223
H2+ Hydrogen cation 0.331 0.469 -0.138
C5H12 Butane, 2-methyl- 8.801 8.770 0.032
C10H8 Azulene 16.990 15.520 1.470
C10H8 Azulene 16.991 15.520 1.471
CaO Calcium monoxide 5.726 2.841 2.885
MgO magnesium oxide 7.560 1.750 5.810