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Comparison of polarizabilities for HSEh1PBE/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.033    
CH3CHClCH2CH3 Butane, 2-chloro- 7.809 12.499 -4.691
C16H10 Pyrene 25.085 29.720 -4.635
Li Lithium atom 19.910 24.330 -4.420
C14H10 Anthracene 22.730 26.700 -3.970
C6H5Br bromobenzene 10.772 14.700 -3.928
CH2ClCH2CH3 Propane, 1-chloro- 6.238 10.000 -3.762
TiCl4 Titanium tetrachloride 11.313 15.001 -3.688
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.846 11.301 -3.455
C24H12 Coronene 39.108 42.499 -3.392
PBr3 Phosphorus tribromide 11.012 14.380 -3.367
C2F6 hexafluoroethane 3.526 6.819 -3.293
(CH3)3CC(CH3)3 tetramethylbutane 12.453 15.610 -3.157
PCl3 Phosphorus trichloride 7.570 10.634 -3.064
C5H12O 1-Pentanol 8.602 11.581 -2.978
CHBr3 bromoform 8.862 11.840 -2.978
GeCl4 Germanium Tetrachloride 9.530 12.490 -2.961
CSe2 Carbon diselenide 8.326 11.269 -2.943
SiCl4 Silane, tetrachloro- 8.337 11.269 -2.932
C10H22 Decane 16.208 19.100 -2.891
AsCl3 Arsenous trichloride 8.502 11.370 -2.868
CH2ClCHCl2 1,1,2-trichloroethane 7.407 10.260 -2.854
C10H8 naphthalene 14.557 17.400 -2.843
CH2CHCHCH2 1,3-Butadiene 6.063 8.881 -2.818
C9H20 Nonane 14.573 17.370 -2.797
BCl3 Borane, trichloro- 5.930 8.700 -2.770
CCl3CHO trichloroacetaldehyde 7.781 10.500 -2.720
CCl4 Carbon tetrachloride 7.333 10.002 -2.670
CH3CCl3 Ethane, 1,1,1-trichloro- 7.494 10.120 -2.625
C6H15N triethylamine 10.783 13.380 -2.597
C6H5OCH3 Anisole 10.541 13.100 -2.559
CS2 Carbon disulfide 6.219 8.749 -2.530
C5H11Cl Pentane, 1-chloro- 9.474 12.000 -2.526
C6H5CHCH2 Styrene 11.945 14.409 -2.464
C6H5CHO benzaldehyde 10.352 12.800 -2.448
CH2CHCHCH2 1,3-Butadiene 6.516 8.881 -2.365
HCCCl Chloroacetylene 3.706 6.070 -2.364
CH2Br2 dibromomethane 6.327 8.680 -2.353
CH3CHBrCH3 i-propyl bromide 7.247 9.600 -2.353
CH2Cl2 Methylene chloride 4.315 6.659 -2.345
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.063 8.401 -2.337
CHCl3 Chloroform 5.798 8.129 -2.331
CHClCCl2 Trichloroethylene 7.442 9.751 -2.308
C8H18 Octane 12.948 15.239 -2.292
CFCl3 Trichloromonofluoromethane 5.961 8.249 -2.288
C6H4Cl2 1,3-dichlorobenzene 11.464 13.729 -2.265
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.778 8.030 -2.252
C2H3Br vinyl bromide 5.339 7.590 -2.251
C5H12 Propane, 2,2-dimethyl- 8.002 10.240 -2.238
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.969 8.150 -2.182
C6H5OH phenol 8.731 10.909 -2.178
C6H5Cl chlorobenzene 9.704 11.861 -2.157
CH3CHCl2 Ethane, 1,1-dichloro- 6.009 8.161 -2.151
C6H5NH2 aniline 9.433 11.581 -2.148
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.860 8.000 -2.141
C6H12 hex-1-ene 9.523 11.650 -2.128
CHFCl2 fluorodichloromethane 4.490 6.611 -2.121
C6H5F Fluorobenzene 8.122 10.200 -2.078
C6H12 Cyclohexane 8.932 11.000 -2.068
CH2CHCl Ethene, chloro- 4.347 6.410 -2.064
Si2H6 disilane 7.356 9.410 -2.054
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.827 9.879 -2.053
C5H5N Pyridine 7.442 9.493 -2.052
C7H16 heptane 11.324 13.371 -2.047
BeH2 beryllium dihydride 2.298 4.340 -2.043
C6H10 1-Hexyne 8.867 10.900 -2.033
CCl2O Phosgene 4.771 6.790 -2.018
CH2CCl2 Ethene, 1,1-dichloro- 5.818 7.830 -2.012
C2H6O2S Dimethyl sulfone 6.391 8.401 -2.010
C6H5CH3 toluene 9.859 11.861 -2.002
C3H7OC3H7 di-n-propyl ether 10.234 12.219 -1.985
CH3CH2Cl Ethyl chloride 4.623 6.590 -1.967
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.035 8.000 -1.966
C6H4O2 parabenzoquinone 9.272 11.229 -1.957
CH3SCH3 Dimethyl sulfide 5.594 7.550 -1.956
C6H12 Cyclohexane 9.055 11.000 -1.945
C5H12O Propane, 1-ethoxy- 8.735 10.680 -1.944
Cl2 Chlorine diatomic 2.673 4.610 -1.937
C6H10O cyclohexanone 9.124 11.061 -1.937
C4H5N Pyrrole 6.006 7.940 -1.934
C12H10 biphenyl 17.707 19.640 -1.934
C6H6 Benzene 8.036 9.959 -1.923
C6H14 Hexane 9.711 11.630 -1.918
C3H7OC3H7 di-n-propyl ether 10.329 12.219 -1.890
C5H10 2-Pentene, (E)- 7.964 9.839 -1.876
C2H4S Thiirane 5.042 6.910 -1.868
CH3CH2SH ethanethiol 5.515 7.380 -1.865
C5H10O 3-Pentanone 8.068 9.930 -1.862
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.646 6.499 -1.853
CH2CHCH2CH2CH3 1-pentene 7.802 9.650 -1.847
C2H8N2 Ethylenediamine 5.367 7.200 -1.833
CH3CH2SH ethanethiol 5.552 7.380 -1.828
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.679 6.499 -1.820
C6H5NO2 Nitrobenzene 10.442 12.259 -1.817
CH3CH2CH2Br n-propyl bromide 7.254 9.070 -1.816
CH3CH(NH2)CH3 2-Propanamine 5.957 7.769 -1.812
C5H10O 2-Pentanone 8.118 9.930 -1.812
P Phosphorus atom 1.820 3.630 -1.810
CH3CH2CH2CN Butanenitrile 6.596 8.400 -1.804
CHCCH2CH3 1-Butyne 5.608 7.410 -1.802
C5H11N Piperidine 8.519 10.320 -1.800
CF2Cl2 difluorodichloromethane 4.571 6.370 -1.800
CH2ClCH2OH 2-Chloroethanol 5.096 6.880 -1.784
C4H4O Furan 5.457 7.230 -1.773
C5H12 Pentane 8.108 9.879 -1.771
CH2CHCH2CH2CH3 1-pentene 7.897 9.650 -1.753
NH2CH2CH2CH3 1-Propanamine 5.948 7.700 -1.752
C5H11N Piperidine 8.570 10.320 -1.750
CH3SOCH3 Dimethyl sulfoxide 6.223 7.969 -1.746
Br2 Bromine diatomic 4.698 6.431 -1.733
C5H8O Cyclopentanone 7.519 9.250 -1.731
C5H10 Cyclopentane 7.443 9.170 -1.727
BrCN Cyanogen bromide 4.114 5.824 -1.710
CH3Br methyl bromide 3.922 5.610 -1.688
H2Se Hydrogen selenide 3.093 4.770 -1.677
C2H5Br Ethyl bromide 5.610 7.280 -1.670
CH3COCH2CH3 2-Butanone 6.528 8.190 -1.662
C4H4S Thiophene 7.365 9.010 -1.644
C3H4N2 1H-Imidazole 5.449 7.090 -1.640
C3H8O2 Methane, dimethoxy- 6.064 7.700 -1.636
C4H6O2 2,3-Butanedione 6.592 8.201 -1.609
CHOCHCHCH3 2-Butenal 6.896 8.500 -1.604
C4H10O 2-Butanol, (.+/-.)- 6.969 8.570 -1.601
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.285 7.880 -1.595
C2H5SC2H5 Diethyl sulfide 8.956 10.549 -1.593
CHOCH2CH2CH3 Butanal 6.589 8.180 -1.591
C3H7NO dimethylformamide 6.228 7.809 -1.581
CH3CCH propyne 3.973 5.550 -1.577
C4H10O Ethoxy ethane 7.153 8.730 -1.577
C3H8O3 1,2,3-Propanetriol 6.294 7.860 -1.565
C4H10O 1-Butanol 7.010 8.570 -1.559
CH2CHCH2CH3 1-Butene 6.274 7.830 -1.556
CH3CCCH3 2-Butyne 5.929 7.480 -1.552
CH3CH2COOH Propanoic Acid 5.413 6.960 -1.548
CH3CH2CH2CH3 Butane 6.477 8.020 -1.543
C4H4O2 2-Oxetanone, 4-methylene- 6.460 8.000 -1.540
C4H2 Diacetylene 5.273 6.811 -1.538
C4H8O2 Ethyl acetate 7.099 8.620 -1.521
CH3CH(CH3)CH3 Isobutane 6.493 8.009 -1.516
C5H9N Propanenitrile, 2,2-dimethyl- 8.081 9.591 -1.510
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.544 8.049 -1.505
C3H7ONO Propyl nitrite 7.011 8.500 -1.489
CF3Br Bromotrifluoromethane 4.178 5.650 -1.473
CH3CH2NH2 Ethylamine 4.401 5.870 -1.469
H2S Hydrogen sulfide 2.165 3.631 -1.465
CH3Cl Methyl chloride 2.959 4.416 -1.457
PF3 Phosphorus trifluoride 2.969 4.414 -1.445
C4H8O2 1,4-Dioxane 6.989 8.430 -1.441
CH3CHCHCH3 2-Butene, (E)- 6.440 7.880 -1.440
CH2CHCHO Acrolein 4.949 6.379 -1.431
OCS Carbonyl sulfide 3.662 5.090 -1.428
SiH4 Silane 3.351 4.777 -1.426
CF3Cl Methane, chlorotrifluoro- 3.226 4.650 -1.424
CH2FCl fluorochloromethane 3.105 4.509 -1.404
HBr hydrogen bromide 2.224 3.616 -1.391
C2H6O2 1,2-Ethanediol 4.330 5.710 -1.380
CH2CO Ketene 3.027 4.400 -1.373
C4H5N (E)-2-Butenenitrile 6.856 8.201 -1.345
CH3COOCH3 methyl acetate 5.468 6.811 -1.343
CH2CHCH3 Propene 4.650 5.990 -1.340
CH3CH2CHO Propanal 5.014 6.350 -1.336
C2H2 Acetylene 2.155 3.487 -1.331
C3H6O3 1,3,5-Trioxane 5.751 7.020 -1.269
C3H6 Cyclopropane 4.375 5.640 -1.265
SeF6 Selenium hexafluoride 4.058 5.320 -1.262
CH3COCH3 Acetone 5.008 6.270 -1.261
HCl Hydrogen chloride 1.255 2.515 -1.260
CH3COOH Acetic acid 3.896 5.149 -1.253
CH3OCH3 Dimethyl ether 3.912 5.160 -1.248
N2H4 Hydrazine 2.214 3.460 -1.246
CHF2Cl difluorochloromethane 3.196 4.440 -1.244
C2H4 Ethylene 2.948 4.188 -1.240
C3H7OH 1-Propanol 5.434 6.670 -1.235
CH3CHOHCH3 Isopropyl alcohol 5.440 6.670 -1.230
CH3CH2OH Ethanol 3.894 5.112 -1.218
PH3 Phosphine 3.054 4.237 -1.183
CH2CCH2 allene 4.515 5.690 -1.175
CHONH2 formamide 2.919 4.080 -1.161
CHONH2 formamide 2.919 4.080 -1.160
C2N2 Cyanogen 3.858 5.015 -1.157
O3 Ozone 1.931 3.079 -1.148
CH3OCHO methyl formate 3.916 5.050 -1.135
CH3NO2 Methane, nitro- 3.670 4.800 -1.130
C2H4O Ethylene oxide 3.363 4.431 -1.067
Ar Argon atom 0.606 1.664 -1.058
N(CH3)3 Trimethylamine 6.026 7.076 -1.050
SO2 Sulfur dioxide 2.854 3.882 -1.028
CH3COCH3 Acetone 5.247 6.270 -1.023
CH3NHCH3 Dimethylamine 4.430 5.447 -1.018
B Boron atom 2.036 3.030 -0.994
SF6 Sulfur Hexafluoride 3.498 4.490 -0.992
CH3CF3 Ethane, 1,1,1-trifluoro- 3.415 4.400 -0.985
C3H8 Propane 4.955 5.921 -0.967
CH3NH2 methyl amine 2.806 3.754 -0.947
NO2 Nitrogen dioxide 1.975 2.910 -0.936
HCOOH Formic acid 2.397 3.319 -0.922
C2H6 Ethane 3.326 4.226 -0.900
CH3OH Methyl alcohol 2.314 3.210 -0.896
NH3 Ammonia 1.212 2.103 -0.891
N2O Nitrous oxide 2.122 2.998 -0.876
CH3CN Acetonitrile 3.405 4.280 -0.875
NF3 Nitrogen trifluoride 1.947 2.810 -0.863
HCN Hydrogen cyanide 1.748 2.593 -0.846
H2CO Formaldehyde 1.936 2.770 -0.833
CHF3 Methane, trifluoro- 1.971 2.801 -0.830
SiF4 Silicon tetrafluoride 2.490 3.319 -0.830
CF4 Carbon tetrafluoride 1.996 2.824 -0.828
C2H6 Ethane 3.398 4.226 -0.828
C5H8 Spiropentane 7.223 8.049 -0.827
CH2F2 Methane, difluoro- 1.936 2.761 -0.825
C6F6 hexafluorobenzene 8.772 9.580 -0.808
CH3CHO Acetaldehyde 3.515 4.278 -0.763
C3H2N2 Malononitrile 5.034 5.790 -0.756
BF3 Borane, trifluoro- 1.676 2.420 -0.744
H2O Water 0.758 1.501 -0.743
C Carbon atom 1.017 1.760 -0.743
C5H12 Butane, 2-methyl- 8.032 8.770 -0.738
PF5 Phosphorus pentafluoride 2.939 3.650 -0.711
CO2 Carbon dioxide 1.844 2.507 -0.663
CH3F Methyl fluoride 1.894 2.540 -0.646
CH4 Methane 1.834 2.448 -0.614
O2 Oxygen diatomic 0.965 1.562 -0.597
FCN Cyanogen fluoride 1.958 2.550 -0.592
NO Nitric oxide 1.127 1.698 -0.571
B3N3H6 borazine 7.450 8.000 -0.550
CO Carbon monoxide 1.416 1.953 -0.537
O2 Oxygen diatomic 1.035 1.562 -0.527
N2 Nitrogen diatomic 1.269 1.710 -0.441
CO Carbon monoxide 1.548 1.953 -0.405
F2 Fluorine diatomic 0.776 1.160 -0.384
HF Hydrogen fluoride 0.419 0.800 -0.382
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.428 5.600 -0.172
C10H8 Azulene 15.972 15.520 0.452
MgO magnesium oxide 7.358 1.750 5.608
CaO Calcium monoxide 12.562 2.841 9.721