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Comparison of polarizabilities for HSEh1PBE/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.437    
C60 Buckminsterfullerene 73.161 79.000 -5.838
ClF3 Chlorine trifluoride 2.946 7.483 -4.537
SiH3Cl chlorosilane 4.866 9.113 -4.248
ClF3 Chlorine trifluoride 3.538 7.483 -3.945
PBr3 Phosphorus tribromide 10.906 14.380 -3.474
C16H10 Pyrene 26.390 29.720 -3.330
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.150 17.886 -2.736
AsCl3 Arsenous trichloride 8.768 11.370 -2.602
CH2Br2 dibromomethane 6.083 8.680 -2.597
CS2 Carbon disulfide 6.229 8.749 -2.520
CSe2 Carbon diselenide 8.772 11.269 -2.497
CCl4 Carbon tetrachloride 7.557 10.002 -2.445
GeCl4 Germanium Tetrachloride 10.060 12.490 -2.431
Cl2CS Thiophosgene 7.158 9.573 -2.415
CCl3CHO trichloroacetaldehyde 8.091 10.500 -2.410
BCl3 Borane, trichloro- 6.325 8.700 -2.375
CH2CHCHCH2 1,3-Butadiene 6.555 8.881 -2.326
BBr3 Boron tribromide 9.033 11.351 -2.318
CH2Cl2 Methylene chloride 4.428 6.659 -2.231
Br2 Bromine diatomic 4.236 6.431 -2.195
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.232 8.401 -2.169
CHCl3 Chloroform 5.969 8.129 -2.160
HCCCl Chloroacetylene 3.929 6.070 -2.140
(CH3)3CC(CH3)3 tetramethylbutane 13.480 15.610 -2.130
Cl2 Chlorine diatomic 2.593 4.610 -2.017
CH3CHBrCH3 i-propyl bromide 7.591 9.600 -2.009
C10H8 naphthalene 15.457 17.400 -1.943
P Phosphorus atom 1.716 3.630 -1.914
C6H5CHO benzaldehyde 10.934 12.800 -1.867
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.148 8.000 -1.852
CF2Cl2 difluorodichloromethane 4.525 6.370 -1.845
N2O4 Dinitrogen tetroxide 4.665 6.495 -1.830
BrCN Cyanogen bromide 4.002 5.824 -1.821
CH3Br methyl bromide 3.798 5.610 -1.812
C9H20 Nonane 15.614 17.370 -1.757
C10H22 Decane 17.356 19.100 -1.744
BeH2 beryllium dihydride 2.606 4.340 -1.734
CF3Br Bromotrifluoromethane 3.922 5.650 -1.728
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.819 6.499 -1.680
C6H15N triethylamine 11.700 13.380 -1.679
HBr hydrogen bromide 1.945 3.616 -1.670
CH3SCH3 Dimethyl sulfide 5.890 7.550 -1.660
C2H6O2S Dimethyl sulfone 6.744 8.401 -1.656
C2H4S Thiirane 5.256 6.910 -1.654
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.853 6.499 -1.646
C6H4Cl2 1,3-dichlorobenzene 12.102 13.729 -1.627
C24H12 Coronene 40.889 42.499 -1.611
H2Se Hydrogen selenide 3.201 4.770 -1.569
CH3CH2CH2Br n-propyl bromide 7.506 9.070 -1.564
C2H5Br Ethyl bromide 5.719 7.280 -1.562
CH2ClCH2OH 2-Chloroethanol 5.341 6.880 -1.539
CF3Cl Methane, chlorotrifluoro- 3.128 4.650 -1.522
CH3CH2SH ethanethiol 5.878 7.380 -1.502
OCS Carbonyl sulfide 3.614 5.090 -1.476
C4H5N Pyrrole 6.502 7.940 -1.437
As4 Arsenic tetramer 15.861 17.293 -1.432
CH3CH2CH2CN Butanenitrile 6.982 8.400 -1.418
C6H12 hex-1-ene 10.241 11.650 -1.409
CH3CH2SH ethanethiol 5.978 7.380 -1.402
H2S Hydrogen sulfide 2.231 3.631 -1.400
C4H4O Furan 5.851 7.230 -1.379
CH3Cl Methyl chloride 3.039 4.416 -1.377
CHCCH2CH3 1-Butyne 6.052 7.410 -1.358
C5H10O 3-Pentanone 8.584 9.930 -1.346
C6H6 Benzene 8.616 9.959 -1.343
CH3SOCH3 Dimethyl sulfoxide 6.661 7.969 -1.308
C4H10O Methyl propyl ether 7.568 8.860 -1.292
NH2CH2CH2CH3 1-Propanamine 6.410 7.700 -1.290
Si2H6 disilane 8.121 9.410 -1.289
CH2CHCHO Acrolein 5.101 6.379 -1.279
C5H8O Cyclopentanone 7.978 9.250 -1.271
CH3CCH propyne 4.282 5.550 -1.268
C3H7OC3H7 di-n-propyl ether 10.953 12.219 -1.266
CH3CH2COOH Propanoic Acid 5.709 6.960 -1.251
C3H4N2 1H-Imidazole 5.843 7.090 -1.247
HCl Hydrogen chloride 1.269 2.515 -1.246
CH2CHCH2CH2CH3 1-pentene 8.419 9.650 -1.231
O3 Ozone 1.862 3.079 -1.217
CF3CHF2 pentafluoroethane 3.419 4.623 -1.205
SF6 Sulfur Hexafluoride 3.290 4.490 -1.200
C3H7OC3H7 di-n-propyl ether 11.050 12.219 -1.169
CH2CO Ketene 3.236 4.400 -1.164
C3H7ONO Propyl nitrite 7.347 8.500 -1.153
AsH3 Arsine 4.335 5.468 -1.133
SeF6 Selenium hexafluoride 4.188 5.320 -1.132
CH3SH Methanethiol 4.056 5.186 -1.131
C4H8O2 Ethyl acetate 7.494 8.620 -1.126
CH2CHCHO Acrolein 5.259 6.379 -1.120
N2H4 Hydrazine 2.349 3.460 -1.111
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.948 8.049 -1.102
C4H10O 1-Butanol 7.475 8.570 -1.095
C4H2 Diacetylene 5.732 6.811 -1.078
C2H2 Acetylene 2.412 3.487 -1.075
HCOOC2H5 Ethyl formate 5.814 6.880 -1.066
CH2CHCH2CH3 1-Butene 6.780 7.830 -1.050
SO2 Sulfur dioxide 2.839 3.882 -1.043
C3H6O3 1,3,5-Trioxane 5.979 7.020 -1.041
CH3NO2 Methane, nitro- 3.767 4.800 -1.032
C2N2 Cyanogen 3.989 5.015 -1.026
CH3OCH3 Dimethyl ether 4.135 5.160 -1.025
CH3CH2CHO Propanal 5.330 6.350 -1.019
NF3 Nitrogen trifluoride 1.808 2.810 -1.001
SO3 Sulfur trioxide 3.306 4.297 -0.991
CHONH2 formamide 3.089 4.080 -0.991
CHONH2 formamide 3.089 4.080 -0.991
CH3CH2CH2CH3 Butane 7.032 8.020 -0.987
SiH4 Silane 3.793 4.777 -0.984
CH3CH2OH Ethanol 4.128 5.112 -0.984
C2H5CN ethyl cyanide 5.259 6.240 -0.981
GeF4 Germanium tetrafluoride 3.075 4.050 -0.975
F2SO Thionyl Fluoride 2.953 3.927 -0.974
C2H4 Ethylene 3.219 4.188 -0.969
NO2 Nitrogen dioxide 1.943 2.910 -0.968
CH2CHCH3 Propene 5.026 5.990 -0.963
C3F6 hexafluoropropene 4.898 5.838 -0.940
C3H6 Cyclopropane 4.709 5.640 -0.931
C2H4O Ethylene oxide 3.511 4.431 -0.920
CH3COCH3 Acetone 5.354 6.270 -0.916
CHF3 Methane, trifluoro- 1.902 2.801 -0.899
PF5 Phosphorus pentafluoride 2.751 3.650 -0.899
C3H7OH 1-Propanol 5.779 6.670 -0.891
N2O Nitrous oxide 2.119 2.998 -0.879
CH2F2 Methane, difluoro- 1.896 2.761 -0.865
HCOOH Formic acid 2.478 3.319 -0.841
PH3 Phosphine 3.426 4.237 -0.811
CH2CCH2 allene 4.884 5.690 -0.806
CH3OH Methyl alcohol 2.406 3.210 -0.804
HCOOH Formic acid 2.520 3.319 -0.800
NH3 Ammonia 1.317 2.103 -0.785
CH3NH2 methyl amine 2.975 3.754 -0.778
H2CO Formaldehyde 1.999 2.770 -0.770
HCN Hydrogen cyanide 1.870 2.593 -0.723
BF3 Borane, trifluoro- 1.699 2.420 -0.721
H2O Water 0.784 1.501 -0.717
CH3CN Acetonitrile 3.581 4.280 -0.699
O2 Oxygen diatomic 0.889 1.562 -0.673
CO2 Carbon dioxide 1.855 2.507 -0.653
C2H6 Ethane 3.581 4.226 -0.645
CH3F Methyl fluoride 1.913 2.540 -0.627
O2 Oxygen diatomic 0.971 1.562 -0.591
NO Nitric oxide 1.107 1.698 -0.591
C2H6 Ethane 3.651 4.226 -0.575
C3H8 Propane 5.347 5.921 -0.574
CH3CHO Acetaldehyde 3.744 4.278 -0.534
B2H6 Diborane 4.604 5.115 -0.511
F2 Fluorine diatomic 0.651 1.160 -0.510
CH4 Methane 1.960 2.448 -0.488
CO Carbon monoxide 1.507 1.953 -0.446
HF Hydrogen fluoride 0.362 0.800 -0.439
N2 Nitrogen diatomic 1.280 1.710 -0.430
CO Carbon monoxide 1.630 1.953 -0.323
GeH4 Germane 4.488 4.770 -0.282
N2 Nitrogen diatomic 1.952 1.710 0.242
C10H8 Azulene 16.933 15.520 1.413
CaO Calcium monoxide 6.380 2.841 3.539
K Potassium atom 48.007 43.400 4.607