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Comparison of polarizabilities for HSEh1PBE/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.116    
C60 Buckminsterfullerene 69.154 79.000 -9.846
SiH3Cl chlorosilane 4.510 9.113 -4.604
ClF3 Chlorine trifluoride 2.989 7.483 -4.494
C16H10 Pyrene 25.227 29.720 -4.493
ClF3 Chlorine trifluoride 3.521 7.483 -3.963
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.095 17.886 -3.791
PBr3 Phosphorus tribromide 11.012 14.380 -3.367
C24H12 Coronene 39.285 42.499 -3.214
GeCl4 Germanium Tetrachloride 9.530 12.490 -2.961
(CH3)3CC(CH3)3 tetramethylbutane 12.654 15.610 -2.956
CSe2 Carbon diselenide 8.326 11.269 -2.943
AsCl3 Arsenous trichloride 8.502 11.370 -2.868
BCl3 Borane, trichloro- 5.934 8.700 -2.766
CH2CHCHCH2 1,3-Butadiene 6.133 8.881 -2.747
C10H8 naphthalene 14.664 17.400 -2.736
CCl3CHO trichloroacetaldehyde 7.792 10.500 -2.708
CCl4 Carbon tetrachloride 7.335 10.002 -2.668
C10H22 Decane 16.463 19.100 -2.636
Cl2CS Thiophosgene 6.971 9.573 -2.602
C9H20 Nonane 14.804 17.370 -2.566
CS2 Carbon disulfide 6.221 8.749 -2.528
As4 Arsenic tetramer 14.815 17.293 -2.478
C6H15N triethylamine 10.957 13.380 -2.423
C6H5CHO benzaldehyde 10.424 12.800 -2.376
HCCCl Chloroacetylene 3.722 6.070 -2.347
BBr3 Boron tribromide 9.014 11.351 -2.337
CH2Br2 dibromomethane 6.350 8.680 -2.330
CH2Cl2 Methylene chloride 4.342 6.659 -2.318
CHCl3 Chloroform 5.813 8.129 -2.317
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.088 8.401 -2.313
CH3CHBrCH3 i-propyl bromide 7.326 9.600 -2.274
C6H4Cl2 1,3-dichlorobenzene 11.515 13.729 -2.214
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.909 8.000 -2.091
BeH2 beryllium dihydride 2.312 4.340 -2.029
C6H12 hex-1-ene 9.661 11.650 -1.989
Si2H6 disilane 7.446 9.410 -1.964
C2H6O2S Dimethyl sulfone 6.456 8.401 -1.945
Cl2 Chlorine diatomic 2.673 4.610 -1.937
CH3SCH3 Dimethyl sulfide 5.667 7.550 -1.883
C4H5N Pyrrole 6.072 7.940 -1.868
C6H6 Benzene 8.112 9.959 -1.848
N2O4 Dinitrogen tetroxide 4.654 6.495 -1.841
C2H4S Thiirane 5.084 6.910 -1.826
C3H7OC3H7 di-n-propyl ether 10.396 12.219 -1.823
P Phosphorus atom 1.820 3.630 -1.810
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.693 6.499 -1.806
CF2Cl2 difluorodichloromethane 4.572 6.370 -1.799
CH3CH2SH ethanethiol 5.588 7.380 -1.791
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.728 6.499 -1.772
CH3CH2SH ethanethiol 5.623 7.380 -1.756
C5H10O 3-Pentanone 8.179 9.930 -1.751
CH3CH2CH2Br n-propyl bromide 7.333 9.070 -1.737
CH2CHCH2CH2CH3 1-pentene 7.915 9.650 -1.735
Br2 Bromine diatomic 4.698 6.431 -1.733
CHCCH2CH3 1-Butyne 5.682 7.410 -1.728
CH2ClCH2OH 2-Chloroethanol 5.153 6.880 -1.727
CH3CH2CH2CN Butanenitrile 6.675 8.400 -1.725
C3H7OC3H7 di-n-propyl ether 10.495 12.219 -1.725
C4H4O Furan 5.508 7.230 -1.721
BrCN Cyanogen bromide 4.113 5.824 -1.711
H2Se Hydrogen selenide 3.060 4.770 -1.710
CH3SOCH3 Dimethyl sulfoxide 6.290 7.969 -1.679
CH3Br methyl bromide 3.956 5.610 -1.654
NH2CH2CH2CH3 1-Propanamine 6.046 7.700 -1.654
C5H8O Cyclopentanone 7.597 9.250 -1.652
C4H10O Methyl propyl ether 7.216 8.860 -1.644
C2H5Br Ethyl bromide 5.664 7.280 -1.616
C3H4N2 1H-Imidazole 5.501 7.090 -1.589
AsH3 Arsine 3.933 5.468 -1.535
CH2CHCHO Acrolein 4.845 6.379 -1.535
CH3CCH propyne 4.025 5.550 -1.525
C4H2 Diacetylene 5.310 6.811 -1.500
CH3CH2COOH Propanoic Acid 5.475 6.960 -1.486
CF3Br Bromotrifluoromethane 4.177 5.650 -1.473
CH2CHCH2CH3 1-Butene 6.367 7.830 -1.463
C4H10O 1-Butanol 7.121 8.570 -1.448
H2S Hydrogen sulfide 2.199 3.631 -1.432
C4H8O2 Ethyl acetate 7.189 8.620 -1.431
OCS Carbonyl sulfide 3.662 5.090 -1.428
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.622 8.049 -1.427
CF3Cl Methane, chlorotrifluoro- 3.227 4.650 -1.424
CH3Cl Methyl chloride 2.998 4.416 -1.417
C3H7ONO Propyl nitrite 7.090 8.500 -1.409
HBr hydrogen bromide 2.213 3.616 -1.402
CH2CHCHO Acrolein 4.996 6.379 -1.384
CH3CH2CH2CH3 Butane 6.637 8.020 -1.382
SiH4 Silane 3.417 4.777 -1.360
CH2CO Ketene 3.049 4.400 -1.351
C2H2 Acetylene 2.185 3.487 -1.302
CH2CHCH3 Propene 4.720 5.990 -1.270
CH3CH2CHO Propanal 5.081 6.350 -1.268
HCOOC2H5 Ethyl formate 5.615 6.880 -1.265
SeF6 Selenium hexafluoride 4.058 5.320 -1.262
CH3SH Methanethiol 3.932 5.186 -1.254
HCl Hydrogen chloride 1.273 2.515 -1.242
C2H5CN ethyl cyanide 5.037 6.240 -1.203
C3H6 Cyclopropane 4.438 5.640 -1.202
CH3COCH3 Acetone 5.070 6.270 -1.200
N2H4 Hydrazine 2.263 3.460 -1.197
C3H6O3 1,3,5-Trioxane 5.827 7.020 -1.193
C2H4 Ethylene 2.998 4.188 -1.190
CH3OCH3 Dimethyl ether 3.991 5.160 -1.169
C2N2 Cyanogen 3.858 5.015 -1.157
C3H7OH 1-Propanol 5.513 6.670 -1.157
CH3CH2OH Ethanol 3.960 5.112 -1.153
O3 Ozone 1.931 3.079 -1.148
PH3 Phosphine 3.105 4.237 -1.132
CH2CCH2 allene 4.562 5.690 -1.128
CHONH2 formamide 2.953 4.080 -1.126
CHONH2 formamide 2.954 4.080 -1.126
CF3CHF2 pentafluoroethane 3.506 4.623 -1.117
CH3NO2 Methane, nitro- 3.703 4.800 -1.097
SO2 Sulfur dioxide 2.853 3.882 -1.030
C2H4O Ethylene oxide 3.408 4.431 -1.023
SF6 Sulfur Hexafluoride 3.499 4.490 -0.991
SO3 Sulfur trioxide 3.308 4.297 -0.990
NO2 Nitrogen dioxide 1.974 2.910 -0.936
F2SO Thionyl Fluoride 3.000 3.927 -0.927
HCOOH Formic acid 2.417 3.319 -0.903
C3F6 hexafluoropropene 4.941 5.838 -0.897
B2H6 Diborane 4.218 5.115 -0.897
CH3NH2 methyl amine 2.865 3.754 -0.889
GeF4 Germanium tetrafluoride 3.167 4.050 -0.882
C3H8 Propane 5.044 5.921 -0.877
N2O Nitrous oxide 2.121 2.998 -0.876
NF3 Nitrogen trifluoride 1.946 2.810 -0.863
HCOOH Formic acid 2.462 3.319 -0.857
NH3 Ammonia 1.251 2.103 -0.852
CH3OH Methyl alcohol 2.362 3.210 -0.847
CH3CN Acetonitrile 3.439 4.280 -0.840
HCN Hydrogen cyanide 1.759 2.593 -0.834
C2H6 Ethane 3.395 4.226 -0.831
CHF3 Methane, trifluoro- 1.984 2.801 -0.817
H2CO Formaldehyde 1.964 2.770 -0.806
CH2F2 Methane, difluoro- 1.965 2.761 -0.796
C2H6 Ethane 3.466 4.226 -0.760
BF3 Borane, trifluoro- 1.676 2.420 -0.744
H2O Water 0.779 1.501 -0.722
CH3CHO Acetaldehyde 3.558 4.278 -0.720
PF5 Phosphorus pentafluoride 2.939 3.650 -0.711
CO2 Carbon dioxide 1.844 2.507 -0.664
CH3F Methyl fluoride 1.934 2.540 -0.606
O2 Oxygen diatomic 0.965 1.562 -0.597
NO Nitric oxide 1.127 1.698 -0.571
CH4 Methane 1.883 2.448 -0.565
GeH4 Germane 4.208 4.770 -0.562
CO Carbon monoxide 1.416 1.953 -0.537
O2 Oxygen diatomic 1.034 1.562 -0.528
N2 Nitrogen diatomic 1.269 1.710 -0.441
H2 Hydrogen diatomic 0.376 0.787 -0.411
CO Carbon monoxide 1.548 1.953 -0.405
F2 Fluorine diatomic 0.776 1.160 -0.384
HF Hydrogen fluoride 0.424 0.800 -0.376
H2+ Hydrogen cation 0.310 0.469 -0.160
N2 Nitrogen diatomic 2.020 1.710 0.310
C10H8 Azulene 16.085 15.520 0.565
K Potassium atom 48.445 43.400 5.045
CaO Calcium monoxide 12.603 2.841 9.763