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Comparison of polarizabilities for wB97X-D/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.986    
C60 Buckminsterfullerene 67.301 79.000 -11.699
C16H10 Pyrene 24.548 29.720 -5.172
CH3CHClCH2CH3 Butane, 2-chloro- 7.777 12.499 -4.722
C24H12 Coronene 37.841 42.499 -4.659
C14H10 Anthracene 22.226 26.700 -4.474
C6H5Br bromobenzene 10.695 14.700 -4.005
CH2ClCH2CH3 Propane, 1-chloro- 6.164 10.000 -3.836
TiCl4 Titanium tetrachloride 11.232 15.001 -3.769
CH2ClCH2CH3 Propane, 1-chloro- 6.231 10.000 -3.769
C14H10 Phenanthrene 21.034 24.779 -3.745
PBr3 Phosphorus tribromide 10.835 14.380 -3.545
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.820 11.301 -3.480
C2F6 hexafluoroethane 3.509 6.819 -3.311
(CH3)3CC(CH3)3 tetramethylbutane 12.394 15.610 -3.215
(CH3)3CC(CH3)3 tetramethylbutane 12.410 15.610 -3.200
PCl3 Phosphorus trichloride 7.441 10.634 -3.193
GeCl4 Germanium Tetrachloride 9.381 12.490 -3.110
SiCl4 Silane, tetrachloro- 8.195 11.269 -3.075
CHBr3 bromoform 8.792 11.840 -3.048
C5H12O 1-Pentanol 8.557 11.581 -3.023
C10H8 naphthalene 14.391 17.400 -3.009
AsCl3 Arsenous trichloride 8.395 11.370 -2.975
CH2ClCHCl2 1,1,2-trichloroethane 7.342 10.260 -2.918
C9H20 Nonane 14.495 17.370 -2.875
CH2CHCHCH2 1,3-Butadiene 6.019 8.881 -2.862
BCl3 Borane, trichloro- 5.871 8.700 -2.829
CCl3CHO trichloroacetaldehyde 7.678 10.500 -2.822
CSe2 Carbon diselenide 8.450 11.269 -2.819
CCl4 Carbon tetrachloride 7.241 10.002 -2.762
CH3CCl3 Ethane, 1,1,1-trichloro- 7.432 10.120 -2.687
C6H15N triethylamine 10.710 13.380 -2.670
C6H5CHCH2 Styrene 11.774 14.409 -2.636
C6H5OCH3 Anisole 10.465 13.100 -2.634
C6H5CHO benzaldehyde 10.235 12.800 -2.565
C5H11Cl Pentane, 1-chloro- 9.436 12.000 -2.564
CS2 Carbon disulfide 6.277 8.749 -2.472
CH2CHCHCH2 1,3-Butadiene 6.466 8.881 -2.415
CH3CHBrCH3 i-propyl bromide 7.216 9.600 -2.384
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.018 8.401 -2.383
C6H4Cl2 1,3-dichlorobenzene 11.348 13.729 -2.381
HCCCl Chloroacetylene 3.691 6.070 -2.379
CHCl3 Chloroform 5.755 8.129 -2.374
CH2Br2 dibromomethane 6.306 8.680 -2.374
CH2Cl2 Methylene chloride 4.298 6.659 -2.361
CHClCCl2 Trichloroethylene 7.391 9.751 -2.360
C8H18 Octane 12.892 15.239 -2.347
CFCl3 Trichloromonofluoromethane 5.922 8.249 -2.327
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.752 8.030 -2.278
C5H12 Propane, 2,2-dimethyl- 7.971 10.240 -2.268
C12H10 biphenyl 17.373 19.640 -2.267
C2H3Br vinyl bromide 5.327 7.590 -2.263
C6H5OH phenol 8.675 10.909 -2.235
C6H5NH2 aniline 9.357 11.581 -2.224
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.927 8.150 -2.223
C6H5Cl chlorobenzene 9.643 11.861 -2.218
Si2H6 disilane 7.196 9.410 -2.214
CH3CHCl2 Ethane, 1,1-dichloro- 5.982 8.161 -2.178
C6H12 hex-1-ene 9.482 11.650 -2.168
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.834 8.000 -2.166
CHFCl2 fluorodichloromethane 4.464 6.611 -2.146
C6H5F Fluorobenzene 8.086 10.200 -2.114
C7H16 heptane 11.275 13.371 -2.095
C6H10 1-Hexyne 8.807 10.900 -2.094
C6H12 Cyclohexane 8.912 11.000 -2.088
C5H5N Pyridine 7.413 9.493 -2.080
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.801 9.879 -2.078
CH2CHCl Ethene, chloro- 4.337 6.410 -2.073
C6H4O2 parabenzoquinone 9.158 11.229 -2.071
C2H6O2S Dimethyl sulfone 6.335 8.401 -2.066
C6H5CH3 toluene 9.812 11.861 -2.049
CCl2O Phosgene 4.743 6.790 -2.047
CH2CCl2 Ethene, 1,1-dichloro- 5.787 7.830 -2.043
BeH2 beryllium dihydride 2.304 4.340 -2.036
C4H4N2O2 Uracil 8.061 10.090 -2.029
C3H7OC3H7 di-n-propyl ether 10.200 12.219 -2.019
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.992 8.000 -2.008
C6H10O cyclohexanone 9.079 11.061 -1.982
C5H12O Propane, 1-ethoxy- 8.703 10.680 -1.977
CH3CH2Cl Ethyl chloride 4.619 6.590 -1.971
CH3SCH3 Dimethyl sulfide 5.590 7.550 -1.960
C6H12 Cyclohexane 9.047 11.000 -1.953
C4H5N Pyrrole 5.988 7.940 -1.952
C6H5NO2 Nitrobenzene 10.310 12.259 -1.950
C6H14 Hexane 9.687 11.630 -1.943
C6H6 Benzene 8.017 9.959 -1.942
C3H7OC3H7 di-n-propyl ether 10.278 12.219 -1.941
Cl2 Chlorine diatomic 2.677 4.610 -1.933
C5H10 2-Pentene, (E)- 7.933 9.839 -1.906
C5H10O 3-Pentanone 8.032 9.930 -1.898
C2H8N2 Ethylenediamine 5.313 7.200 -1.887
CH3CH2SH ethanethiol 5.504 7.380 -1.876
CH2CHCH2CH2CH3 1-pentene 7.781 9.650 -1.869
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.634 6.499 -1.865
C3H8O2 Methane, dimethoxy- 5.839 7.700 -1.861
C2H4S Thiirane 5.058 6.910 -1.852
C5H11N Piperidine 8.471 10.320 -1.848
CH3CH2SH ethanethiol 5.532 7.380 -1.848
CH3CH(NH2)CH3 2-Propanamine 5.929 7.769 -1.840
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.661 6.499 -1.839
CH3CH2CH2Br n-propyl bromide 7.233 9.070 -1.837
CH3CH2CH2CN Butanenitrile 6.563 8.400 -1.837
C5H10O 2-Pentanone 8.093 9.930 -1.836
C5H10O 2-Pentanone 8.094 9.930 -1.836
CF2Cl2 difluorodichloromethane 4.545 6.370 -1.826
CHCCH2CH3 1-Butyne 5.585 7.410 -1.825
CH2ClCH2OH 2-Chloroethanol 5.074 6.880 -1.806
C3H4N2 1H-Pyrazole 5.425 7.230 -1.805
C4H4O Furan 5.434 7.230 -1.796
C5H11N Piperidine 8.528 10.320 -1.791
C5H12 Pentane 8.091 9.879 -1.788
CH3SOCH3 Dimethyl sulfoxide 6.191 7.969 -1.779
NH2CH2CH2CH3 1-Propanamine 5.922 7.700 -1.778
CH2CHCH2CH2CH3 1-pentene 7.876 9.650 -1.773
C5H8O Cyclopentanone 7.500 9.250 -1.750
C5H10 Cyclopentane 7.436 9.170 -1.734
BrCN Cyanogen bromide 4.093 5.824 -1.731
Br2 Bromine diatomic 4.718 6.431 -1.713
CH3COCH2CH3 2-Butanone 6.500 8.190 -1.690
CH3COCH2CH3 2-Butanone 6.513 8.190 -1.677
CHOCHCHCH3 2-Butenal 6.824 8.500 -1.676
C3H4N2 1H-Imidazole 5.414 7.090 -1.676
C2H5Br Ethyl bromide 5.607 7.280 -1.674
CH3Br methyl bromide 3.937 5.610 -1.673
H2Se Hydrogen selenide 3.100 4.770 -1.670
C3H8O2 Methane, dimethoxy- 6.031 7.700 -1.669
C4H4S Thiophene 7.345 9.010 -1.665
C6H5CN phenyl cyanide 10.323 11.981 -1.658
C4H6O2 2,3-Butanedione 6.552 8.201 -1.649
C4H6O2 2,3-Butanedione 6.556 8.201 -1.644
C4H6O2 2,3-Butanedione 6.556 8.201 -1.644
C3H8O3 1,2,3-Propanetriol 6.227 7.860 -1.633
C2H5SC2H5 Diethyl sulfide 8.917 10.549 -1.632
C3H7NO dimethylformamide 6.178 7.809 -1.631
C3H7NO dimethylformamide 6.179 7.809 -1.631
C4H10O 2-Butanol, (.+/-.)- 6.942 8.570 -1.627
CHOCH2CH2CH3 Butanal 6.563 8.180 -1.617
C4H2 Diacetylene 5.195 6.811 -1.616
CH3CCCH3 2-Butyne 5.866 7.480 -1.614
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.270 7.880 -1.611
C4H10O Ethoxy ethane 7.132 8.730 -1.598
C4H10O 1-Butanol 6.972 8.570 -1.598
CH3CCH propyne 3.955 5.550 -1.595
C4H10O 1-Butanol 6.981 8.570 -1.588
C3H5Cl 1-Propene, 3-chloro- 5.816 7.400 -1.585
CH3CH2COOH Propanoic Acid 5.378 6.960 -1.583
C4H4O2 2-Oxetanone, 4-methylene- 6.425 8.000 -1.575
CH2CHCH2CH3 1-Butene 6.259 7.830 -1.571
C4H8O2 Ethyl acetate 7.060 8.620 -1.560
C3H7ONO Propyl nitrite 6.949 8.500 -1.551
C5H9N Propanenitrile, 2,2-dimethyl- 8.046 9.591 -1.544
CH3CH2CH2CH3 Butane 6.478 8.020 -1.542
C4H8O2 Ethyl acetate 7.083 8.620 -1.537
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.518 8.049 -1.531
CH3CH(CH3)CH3 Isobutane 6.494 8.009 -1.515
CH3CH2CH2CH3 Butane 6.520 8.020 -1.499
CH3CH2NH2 Ethylamine 4.377 5.870 -1.493
C4H8O2 1,4-Dioxane 6.943 8.430 -1.488
CF3Br Bromotrifluoromethane 4.163 5.650 -1.487
SiH4 Silane 3.300 4.777 -1.478
CH3CHCHCH3 2-Butene, (E)- 6.409 7.880 -1.472
PF3 Phosphorus trifluoride 2.945 4.414 -1.469
H2S Hydrogen sulfide 2.162 3.631 -1.468
CH2CHCHO Acrolein 4.920 6.379 -1.460
C3H7ONO Propyl nitrite 7.043 8.500 -1.457
CH3Cl Methyl chloride 2.970 4.416 -1.446
CF3Cl Methane, chlorotrifluoro- 3.212 4.650 -1.438
C4H5N (E)-2-Butenenitrile 6.771 8.201 -1.430
OCS Carbonyl sulfide 3.672 5.090 -1.419
C2H6O2 1,2-Ethanediol 4.293 5.710 -1.417
CH2FCl fluorochloromethane 3.099 4.509 -1.411
HBr hydrogen bromide 2.228 3.616 -1.388
CH3COOCH3 methyl acetate 5.437 6.811 -1.373
CH2CO Ketene 3.034 4.400 -1.366
CH3CH2CHO Propanal 5.004 6.350 -1.345
CH2CHCH3 Propene 4.652 5.990 -1.338
C2H2 Acetylene 2.162 3.487 -1.324
CH3CONH2 Acetamide 4.353 5.670 -1.317
C3H6O3 1,3,5-Trioxane 5.709 7.020 -1.310
CH3COCH3 Acetone 4.984 6.270 -1.286
CH3COCH3 Acetone 4.985 6.270 -1.285
SeF6 Selenium hexafluoride 4.037 5.320 -1.282
CH3COOH Acetic acid 3.867 5.149 -1.282
C2H5CN ethyl cyanide 4.963 6.240 -1.277
N2H4 Hydrazine 2.193 3.460 -1.267
HCl Hydrogen chloride 1.256 2.515 -1.259
CHF2Cl difluorochloromethane 3.182 4.440 -1.258
C3H7OH 1-Propanol 5.415 6.670 -1.255
CH3OCH3 Dimethyl ether 3.905 5.160 -1.255
CH3CHOHCH3 Isopropyl alcohol 5.418 6.670 -1.252
C3H6 Cyclopropane 4.397 5.640 -1.243
CH3CH2OH Ethanol 3.883 5.112 -1.229
C2H4 Ethylene 2.961 4.188 -1.226
PH3 Phosphine 3.038 4.237 -1.199
C2N2 Cyanogen 3.817 5.015 -1.197
CHONH2 formamide 2.883 4.080 -1.197
CHONH2 formamide 2.884 4.080 -1.196
CH2CCH2 allene 4.515 5.690 -1.175
CH3OCHO methyl formate 3.894 5.050 -1.156
CH3NO2 Methane, nitro- 3.659 4.800 -1.141
O3 Ozone 1.945 3.079 -1.134
N(CH3)3 Trimethylamine 6.003 7.076 -1.073
C2H4O Ethylene oxide 3.369 4.431 -1.062
SO2 Sulfur dioxide 2.825 3.882 -1.057
CH3COCH3 Acetone 5.224 6.270 -1.046
CH3NHCH3 Dimethylamine 4.411 5.447 -1.037
SF6 Sulfur Hexafluoride 3.468 4.490 -1.022
CH3CF3 Ethane, 1,1,1-trifluoro- 3.405 4.400 -0.995
C3H8 Propane 4.960 5.921 -0.962
CH3NH2 methyl amine 2.795 3.754 -0.958
HCOOH Formic acid 2.371 3.319 -0.948
GeF4 Germanium tetrafluoride 3.124 4.050 -0.926
NO2 Nitrogen dioxide 1.985 2.910 -0.925
CH3OH Methyl alcohol 2.306 3.210 -0.904
NH3 Ammonia 1.201 2.103 -0.902
C6F6 hexafluorobenzene 8.691 9.580 -0.889
CH3CN Acetonitrile 3.392 4.280 -0.888
C2H6 Ethane 3.344 4.226 -0.882
SiF4 Silicon tetrafluoride 2.449 3.319 -0.870
N2O Nitrous oxide 2.128 2.998 -0.869
NF3 Nitrogen trifluoride 1.946 2.810 -0.863
HCN Hydrogen cyanide 1.747 2.593 -0.846
CHF3 Methane, trifluoro- 1.958 2.801 -0.842
CF4 Carbon tetrafluoride 1.987 2.824 -0.837
H2CO Formaldehyde 1.934 2.770 -0.836
CH2F2 Methane, difluoro- 1.930 2.761 -0.831
C5H8 Spiropentane 7.229 8.049 -0.820
C2H6 Ethane 3.413 4.226 -0.813
C3H2N2 Malononitrile 4.992 5.790 -0.797
CH3CHO Acetaldehyde 3.503 4.278 -0.775
BF3 Borane, trifluoro- 1.660 2.420 -0.760
H2O Water 0.744 1.501 -0.757
C5H12 Butane, 2-methyl- 8.024 8.770 -0.746
PF5 Phosphorus pentafluoride 2.913 3.650 -0.737
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3F Methyl fluoride 1.897 2.540 -0.643
B3N3H6 borazine 7.372 8.000 -0.628
CH4 Methane 1.845 2.448 -0.603
FCN Cyanogen fluoride 1.951 2.550 -0.599
O2 Oxygen diatomic 0.969 1.562 -0.593
O2 Oxygen diatomic 0.969 1.562 -0.592
NO Nitric oxide 1.131 1.698 -0.568
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.037 1.562 -0.525
N2 Nitrogen diatomic 1.274 1.710 -0.436
HF Hydrogen fluoride 0.412 0.800 -0.388
F2 Fluorine diatomic 0.776 1.160 -0.385
CO Carbon monoxide 1.569 1.953 -0.384
C10H8 Azulene 15.928 15.520 0.408
C10H8 Azulene 15.929 15.520 0.409
MgO magnesium oxide 7.621 1.750 5.871
CaO Calcium monoxide 13.412 2.841 10.571