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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.489    
C60 Buckminsterfullerene 71.184 79.000 -7.816
ClF3 Chlorine trifluoride 2.922 7.483 -4.562
SiH3Cl chlorosilane 4.900 9.113 -4.213
CH3CHClCH2CH3 Butane, 2-chloro- 8.473 12.499 -4.026
ClF3 Chlorine trifluoride 3.524 7.483 -3.960
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
C6H5Br bromobenzene 11.201 14.700 -3.499
CHBr3 bromoform 8.502 11.840 -3.338
CH2ClCH2CH3 Propane, 1-chloro- 6.664 10.000 -3.336
CH2ClCH2CH3 Propane, 1-chloro- 6.731 10.000 -3.269
C14H10 Anthracene 23.562 26.700 -3.138
PCl3 Phosphorus trichloride 7.669 10.634 -2.965
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.953 17.886 -2.933
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.455 11.301 -2.846
C24H12 Coronene 39.720 42.499 -2.779
AsCl3 Arsenous trichloride 8.658 11.370 -2.712
CH2Br2 dibromomethane 6.084 8.680 -2.596
SiCl4 Silane, tetrachloro- 8.685 11.269 -2.584
GeCl4 Germanium Tetrachloride 9.918 12.490 -2.573
CCl4 Carbon tetrachloride 7.468 10.002 -2.535
CS2 Carbon disulfide 6.244 8.749 -2.505
CCl3CHO trichloroacetaldehyde 8.002 10.500 -2.498
CH2ClCHCl2 1,1,2-trichloroethane 7.764 10.260 -2.496
Cl2CS Thiophosgene 7.085 9.573 -2.488
C14H10 Phenanthrene 22.331 24.779 -2.448
BBr3 Boron tribromide 8.922 11.351 -2.429
BCl3 Borane, trichloro- 6.275 8.700 -2.425
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 4.445 6.659 -2.215
CH3CCl3 Ethane, 1,1,1-trichloro- 7.913 10.120 -2.206
CHCl3 Chloroform 5.934 8.129 -2.195
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.216 8.401 -2.184
Br2 Bromine diatomic 4.265 6.431 -2.167
C2H3Br vinyl bromide 5.454 7.590 -2.136
HCCCl Chloroacetylene 3.937 6.070 -2.133
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
CH3CHBrCH3 i-propyl bromide 7.629 9.600 -1.971
(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 10.885 12.800 -1.916
C6H5OCH3 Anisole 11.224 13.100 -1.875
CF2Cl2 difluorodichloromethane 4.502 6.370 -1.868
N2O4 Dinitrogen tetroxide 4.649 6.495 -1.846
BrCN Cyanogen bromide 3.981 5.824 -1.842
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
C2H3Cl Ethene, chloro- 4.647 6.410 -1.764
CH3Br methyl bromide 3.858 5.610 -1.752
C6H5CHCH2 Styrene 12.661 14.409 -1.749
CF3Br Bromotrifluoromethane 3.903 5.650 -1.747
CH2CCl2 Ethene, 1,1-dichloro- 6.099 7.830 -1.731
BeH2 beryllium dihydride 2.644 4.340 -1.696
C6H4Cl2 1,3-dichlorobenzene 12.040 13.729 -1.689
C2H6O2S Dimethyl sulfone 6.757 8.401 -1.644
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
CH3SCH3 Dimethyl sulfide 5.954 7.550 -1.596
C6H4O2 parabenzoquinone 9.636 11.229 -1.593
C2H4S Thiirane 5.317 6.910 -1.593
C4H4N2O2 Uracil 8.499 10.090 -1.591
C6H5OH phenol 9.329 10.909 -1.581
C3F8 perfluoropropane 4.953 6.525 -1.572
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- 3.115 4.650 -1.535
C5H5N Pyridine 7.969 9.493 -1.524
C2H5Br Ethyl bromide 5.767 7.280 -1.513
CH3CH2CH2Br n-propyl bromide 7.567 9.070 -1.502
OCS Carbonyl sulfide 3.615 5.090 -1.475
CH2ClCH2OH 2-Chloroethanol 5.406 6.880 -1.474
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
CH3CH2CH2CN Butanenitrile 7.031 8.400 -1.369
C2H8N2 Ethylenediamine 5.837 7.200 -1.364
C3H4N2 1H-Pyrazole 5.877 7.230 -1.353
C6H10O cyclohexanone 9.710 11.061 -1.351
C4H4O Furan 5.888 7.230 -1.342
CH3CH2SH ethanethiol 6.042 7.380 -1.338
C3H7NO dimethylformamide 6.479 7.809 -1.331
C6H12 Cyclohexane 9.672 11.000 -1.328
CH3Cl Methyl chloride 3.094 4.416 -1.322
H2S Hydrogen sulfide 2.311 3.631 -1.319
CH3SOCH3 Dimethyl sulfoxide 6.657 7.969 -1.312
C6H12 hex-1-ene 10.340 11.650 -1.310
C6H10 1-Hexyne 9.592 10.900 -1.308
CHCCH2CH3 1-Butyne 6.102 7.410 -1.308
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.577 9.879 -1.303
CHF2Cl difluorochloromethane 3.152 4.440 -1.288
C6H6 Benzene 8.676 9.959 -1.283
C5H10O 3-Pentanone 8.652 9.930 -1.278
C6H5CH3 toluene 10.583 11.861 -1.278
CH2CHCHO Acrolein 5.119 6.379 -1.260
C3H8O2 Methane, dimethoxy- 6.442 7.700 -1.257
Si2H6 disilane 8.156 9.410 -1.254
C2F6 hexafluoroethane 3.417 4.668 -1.251
CH3CH(NH2)CH3 2-Propanamine 6.528 7.769 -1.241
As4 Arsenic tetramer 16.055 17.293 -1.238
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
CH3CCH propyne 4.321 5.550 -1.229
SF6 Sulfur Hexafluoride 3.263 4.490 -1.227
C5H10 2-Pentene, (E)- 8.617 9.839 -1.222
C3H4N2 1H-Imidazole 5.869 7.090 -1.220
C6H12 Cyclohexane 9.780 11.000 -1.220
CHOCHCHCH3 2-Butenal 7.285 8.500 -1.215
CF3CHF2 pentafluoroethane 3.413 4.623 -1.211
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
C4H10O Methyl propyl ether 7.657 8.860 -1.203
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 3.275 4.400 -1.125
C4H2 Diacetylene 5.690 6.811 -1.120
C3H5Cl 1-Propene, 3-chloro- 6.280 7.400 -1.120
CF3CH2F 1,1,1,2-tetrafluoroethane 3.435 4.549 -1.114
C2H6O2 1,2-Ethanediol 4.597 5.710 -1.113
CHOCH2CH2CH3 Butanal 7.069 8.180 -1.111
CH2CHCHO Acrolein 5.280 6.379 -1.100
C12H10 biphenyl 18.543 19.640 -1.097
C5H11N Piperidine 9.224 10.320 -1.095
C5H10 Cyclopentane 8.074 9.170 -1.095
AsH3 Arsine 4.381 5.468 -1.087
C10H16 adamantane 14.842 15.930 -1.087
C4H8O2 Ethyl acetate 7.534 8.620 -1.086
C7H16 heptane 12.287 13.371 -1.084
SO2 Sulfur dioxide 2.810 3.882 -1.072
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
CH3SH Methanethiol 4.134 5.186 -1.052
C3H7ONO Propyl nitrite 7.450 8.500 -1.050
CH2CHCH2CH2CH3 1-pentene 8.605 9.650 -1.045
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
SO3 Sulfur trioxide 3.270 4.297 -1.027
N2H4 Hydrazine 2.434 3.460 -1.026
C2H2 Acetylene 2.464 3.487 -1.023
HCOOC2H5 Ethyl formate 5.859 6.880 -1.021
GeF4 Germanium tetrafluoride 3.033 4.050 -1.016
C6H5CN phenyl cyanide 10.966 11.981 -1.014
C3H6O3 1,3,5-Trioxane 6.005 7.020 -1.014
CH3NO2 Methane, nitro- 3.788 4.800 -1.011
C4H10O 1-Butanol 7.563 8.570 -1.007
F2SO Thionyl Fluoride 2.922 3.927 -1.005
C4H10O 1-Butanol 7.570 8.570 -1.000
SiF4 Silicon tetrafluoride 2.321 3.319 -0.999
NF3 Nitrogen trifluoride 1.811 2.810 -0.998
C4H10O 2-Butanol, (.+/-.)- 7.572 8.570 -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
C3F6 hexafluoropropene 4.869 5.838 -0.969
CH3CONH2 Acetamide 4.701 5.670 -0.969
CH3CH2CHO Propanal 5.381 6.350 -0.968
CH3OCH3 Dimethyl ether 4.201 5.160 -0.959
NO2 Nitrogen dioxide 1.957 2.910 -0.953
CH3OCHO methyl formate 4.099 5.050 -0.951
C2H5CN ethyl cyanide 5.298 6.240 -0.942
CF4 Carbon tetrafluoride 1.892 2.824 -0.932
CH3CH2CH2CH3 Butane 7.088 8.020 -0.932
P4 Phosphorus tetramer 12.665 13.589 -0.923
PF5 Phosphorus pentafluoride 2.730 3.650 -0.920
CH3CH2OH Ethanol 4.195 5.112 -0.917
CH3CF3 Ethane, 1,1,1-trifluoro- 3.483 4.400 -0.917
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
CHF3 Methane, trifluoro- 1.905 2.801 -0.895
C2H4 Ethylene 3.293 4.188 -0.894
CH2CHCH3 Propene 5.098 5.990 -0.892
CH3COCH3 Acetone 5.378 6.270 -0.891
SiH4 Silane 3.888 4.777 -0.889
CH3COCH3 Acetone 5.383 6.270 -0.887
CH3CH2CH2CH3 Butane 7.137 8.020 -0.883
C2H4O Ethylene oxide 3.555 4.431 -0.876
N2O Nitrous oxide 2.130 2.998 -0.868
CH3CH(CH3)CH3 Isobutane 7.151 8.009 -0.858
C3H6 Cyclopropane 4.784 5.640 -0.856
CH2F2 Methane, difluoro- 1.921 2.761 -0.840
HCOOH Formic acid 2.492 3.319 -0.828
C3H7OH 1-Propanol 5.858 6.670 -0.812
C3H7OH 1-Propanol 5.873 6.670 -0.797
HCOOH Formic acid 2.527 3.319 -0.793
C6F6 hexafluorobenzene 8.806 9.580 -0.774
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 2.468 3.210 -0.741
BF3 Borane, trifluoro- 1.689 2.420 -0.731
PH3 Phosphine 3.520 4.237 -0.716
NH3 Ammonia 1.395 2.103 -0.708
HCN Hydrogen cyanide 1.888 2.593 -0.705
CH3NH2 methyl amine 3.050 3.754 -0.704
CH3CN Acetonitrile 3.606 4.280 -0.673
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 -0.651
H2O Water 0.859 1.501 -0.642
CH3COCH3 Acetone 5.670 6.270 -0.600
O2 Oxygen diatomic 0.975 1.562 -0.587
NO Nitric oxide 1.112 1.698 -0.587
CH3F Methyl fluoride 1.957 2.540 -0.583
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 3.764 4.278 -0.514
C2H5F fluoroethane 3.653 4.164 -0.511
F2 Fluorine diatomic 0.653 1.160 -0.507
N(CH3)3 Trimethylamine 6.577 7.076 -0.499
C2H6 Ethane 3.733 4.226 -0.493
C3H8 Propane 5.442 5.921 -0.479
B2H6 Diborane 4.653 5.115 -0.462
CO Carbon monoxide 1.513 1.953 -0.440
N2 Nitrogen diatomic 1.287 1.710 -0.423
CH4 Methane 2.029 2.448 -0.419
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
GeH4 Germane 4.524 4.770 -0.246
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
B3N3H6 borazine 8.111 8.000 0.110
N2 Nitrogen diatomic 2.111 1.710 0.401
C10H8 Azulene 16.990 15.520 1.470
C10H8 Azulene 16.991 15.520 1.471
CaO Calcium monoxide 5.689 2.841 2.849
MgO magnesium oxide 7.560 1.750 5.810
K Potassium atom 55.246 43.400 11.846