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Comparison of polarizabilities for HSEh1PBE/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.359    
C60 Buckminsterfullerene 71.868 79.000 -7.132
ClF3 Chlorine trifluoride 2.837 7.483 -4.647
ClF3 Chlorine trifluoride 3.371 7.483 -4.113
SiH3Cl chlorosilane 5.017 9.113 -4.097
PBr3 Phosphorus tribromide 10.540 14.380 -3.840
C16H10 Pyrene 26.300 29.720 -3.419
CSe2 Carbon diselenide 7.958 11.269 -3.311
GeCl4 Germanium Tetrachloride 9.341 12.490 -3.150
AsCl3 Arsenous trichloride 8.305 11.370 -3.065
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.924 17.886 -2.962
BBr3 Boron tribromide 8.553 11.351 -2.798
BCl3 Borane, trichloro- 5.915 8.700 -2.785
CH2Br2 dibromomethane 5.917 8.680 -2.763
CS2 Carbon disulfide 5.993 8.749 -2.755
Cl2CS Thiophosgene 6.855 9.573 -2.718
CCl3CHO trichloroacetaldehyde 7.791 10.500 -2.709
CCl4 Carbon tetrachloride 7.327 10.002 -2.676
As4 Arsenic tetramer 14.865 17.293 -2.428
CH2CHCHCH2 1,3-Butadiene 6.508 8.881 -2.373
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.038 8.401 -2.362
CHCl3 Chloroform 5.805 8.129 -2.324
CH2Cl2 Methylene chloride 4.356 6.659 -2.304
Br2 Bromine diatomic 4.161 6.431 -2.270
(CH3)3CC(CH3)3 tetramethylbutane 13.395 15.610 -2.215
CH3CHBrCH3 i-propyl bromide 7.389 9.600 -2.211
HCCCl Chloroacetylene 3.890 6.070 -2.180
C10H8 naphthalene 15.377 17.400 -2.023
N2O4 Dinitrogen tetroxide 4.477 6.495 -2.018
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.005 8.000 -1.996
Cl2 Chlorine diatomic 2.644 4.610 -1.966
CF2Cl2 difluorodichloromethane 4.409 6.370 -1.961
C6H5CHO benzaldehyde 10.849 12.800 -1.952
BrCN Cyanogen bromide 3.877 5.824 -1.947
H2Se Hydrogen selenide 2.905 4.770 -1.865
CH3Br methyl bromide 3.755 5.610 -1.855
CF3Br Bromotrifluoromethane 3.796 5.650 -1.855
C6H4Cl2 1,3-dichlorobenzene 11.884 13.729 -1.845
C9H20 Nonane 15.588 17.370 -1.783
C6H15N triethylamine 11.611 13.380 -1.769
C10H22 Decane 17.333 19.100 -1.767
C2H4S Thiirane 5.147 6.910 -1.762
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.739 6.499 -1.761
BeH2 beryllium dihydride 2.580 4.340 -1.761
P Phosphorus atom 1.898 3.630 -1.732
CH3SCH3 Dimethyl sulfide 5.828 7.550 -1.722
CH3CH2CH2Br n-propyl bromide 7.351 9.070 -1.719
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.784 6.499 -1.716
HBr hydrogen bromide 1.918 3.616 -1.698
C24H12 Coronene 40.804 42.499 -1.695
C2H6O2S Dimethyl sulfone 6.706 8.401 -1.695
C2H5Br Ethyl bromide 5.592 7.280 -1.689
CH3CH2SH ethanethiol 5.755 7.380 -1.625
CH2ClCH2OH 2-Chloroethanol 5.259 6.880 -1.621
CF3Cl Methane, chlorotrifluoro- 3.046 4.650 -1.604
CH3CH2SH ethanethiol 5.806 7.380 -1.574
OCS Carbonyl sulfide 3.529 5.090 -1.561
C4H5N Pyrrole 6.417 7.940 -1.522
CH3CH2CH2CN Butanenitrile 6.924 8.400 -1.476
C4H4O Furan 5.779 7.230 -1.451
SeF6 Selenium hexafluoride 3.870 5.320 -1.449
C6H12 hex-1-ene 10.201 11.650 -1.449
C5H10O 3-Pentanone 8.522 9.930 -1.407
H2S Hydrogen sulfide 2.231 3.631 -1.399
C6H6 Benzene 8.564 9.959 -1.396
CHCCH2CH3 1-Butyne 6.028 7.410 -1.382
CH3SOCH3 Dimethyl sulfoxide 6.591 7.969 -1.378
CH3Cl Methyl chloride 3.048 4.416 -1.367
NH2CH2CH2CH3 1-Propanamine 6.344 7.700 -1.356
C3H4N2 1H-Imidazole 5.734 7.090 -1.356
C5H8O Cyclopentanone 7.901 9.250 -1.348
AsH3 Arsine 4.132 5.468 -1.336
CH2CHCHO Acrolein 5.056 6.379 -1.323
CH3CH2COOH Propanoic Acid 5.638 6.960 -1.322
O3 Ozone 1.768 3.079 -1.311
C3H7OC3H7 di-n-propyl ether 10.918 12.219 -1.301
C4H10O Methyl propyl ether 7.563 8.860 -1.297
CF3CHF2 pentafluoroethane 3.336 4.623 -1.288
CH2CHCH2CH2CH3 1-pentene 8.374 9.650 -1.275
CH3CCH propyne 4.286 5.550 -1.264
CH2CO Ketene 3.158 4.400 -1.241
C3H7ONO Propyl nitrite 7.259 8.500 -1.240
HCl Hydrogen chloride 1.287 2.515 -1.228
SF6 Sulfur Hexafluoride 3.263 4.490 -1.227
C3H7OC3H7 di-n-propyl ether 11.021 12.219 -1.198
C4H8O2 Ethyl acetate 7.430 8.620 -1.190
CH3SH Methanethiol 4.007 5.186 -1.180
CH2CHCHO Acrolein 5.200 6.379 -1.179
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.874 8.049 -1.175
SO2 Sulfur dioxide 2.722 3.882 -1.161
N2H4 Hydrazine 2.314 3.460 -1.146
C2N2 Cyanogen 3.882 5.015 -1.133
CH3NO2 Methane, nitro- 3.677 4.800 -1.123
C4H10O 1-Butanol 7.451 8.570 -1.118
HCOOC2H5 Ethyl formate 5.774 6.880 -1.106
C2H2 Acetylene 2.393 3.487 -1.094
CH2CHCH2CH3 1-Butene 6.739 7.830 -1.091
SO3 Sulfur trioxide 3.219 4.297 -1.079
C3F6 hexafluoropropene 4.761 5.838 -1.078
C3H6O3 1,3,5-Trioxane 5.951 7.020 -1.069
F2SO Thionyl Fluoride 2.861 3.927 -1.066
NF3 Nitrogen trifluoride 1.745 2.810 -1.065
CH3CH2CHO Propanal 5.285 6.350 -1.065
C4H2 Diacetylene 5.748 6.811 -1.063
NO2 Nitrogen dioxide 1.856 2.910 -1.055
GeF4 Germanium tetrafluoride 3.000 4.050 -1.050
CHONH2 formamide 3.031 4.080 -1.049
CHONH2 formamide 3.031 4.080 -1.049
C2H5CN ethyl cyanide 5.206 6.240 -1.034
CH3CH2CH2CH3 Butane 7.003 8.020 -1.017
CH3OCH3 Dimethyl ether 4.159 5.160 -1.001
Si2H6 disilane 8.411 9.410 -0.998
CH3CH2OH Ethanol 4.117 5.112 -0.995
CH3COCH3 Acetone 5.278 6.270 -0.991
CH2CHCH3 Propene 4.998 5.990 -0.991
C2H4 Ethylene 3.197 4.188 -0.990
C3H6 Cyclopropane 4.651 5.640 -0.989
N2O Nitrous oxide 2.037 2.998 -0.961
C2H4O Ethylene oxide 3.491 4.431 -0.940
CHF3 Methane, trifluoro- 1.864 2.801 -0.937
C3H7OH 1-Propanol 5.759 6.670 -0.911
HCOOH Formic acid 2.432 3.319 -0.887
CH2F2 Methane, difluoro- 1.894 2.761 -0.867
CH2CCH2 allene 4.833 5.690 -0.857
HCOOH Formic acid 2.471 3.319 -0.848
PF5 Phosphorus pentafluoride 2.838 3.650 -0.812
NH3 Ammonia 1.311 2.103 -0.792
CH3OH Methyl alcohol 2.421 3.210 -0.788
CH3NH2 methyl amine 2.971 3.754 -0.782
H2CO Formaldehyde 1.995 2.770 -0.775
HCN Hydrogen cyanide 1.835 2.593 -0.758
PH3 Phosphine 3.484 4.237 -0.752
BF3 Borane, trifluoro- 1.677 2.420 -0.742
CH3CN Acetonitrile 3.539 4.280 -0.740
SiH4 Silane 4.045 4.777 -0.732
O2 Oxygen diatomic 0.843 1.562 -0.719
H2O Water 0.786 1.501 -0.715
CO2 Carbon dioxide 1.800 2.507 -0.707
C2H6 Ethane 3.578 4.226 -0.649
NO Nitric oxide 1.053 1.698 -0.645
O2 Oxygen diatomic 0.917 1.562 -0.645
CH3F Methyl fluoride 1.933 2.540 -0.607
C3H8 Propane 5.323 5.921 -0.598
C2H6 Ethane 3.645 4.226 -0.582
CH3CHO Acetaldehyde 3.697 4.278 -0.581
F2 Fluorine diatomic 0.618 1.160 -0.542
CO Carbon monoxide 1.437 1.953 -0.516
B2H6 Diborane 4.612 5.115 -0.503
N2 Nitrogen diatomic 1.223 1.710 -0.487
CH4 Methane 1.975 2.448 -0.473
HF Hydrogen fluoride 0.372 0.800 -0.429
CO Carbon monoxide 1.577 1.953 -0.376
GeH4 Germane 4.416 4.770 -0.354
H2 Hydrogen diatomic 0.451 0.787 -0.336
H2+ Hydrogen cation 0.341 0.469 -0.129
N2 Nitrogen diatomic 1.812 1.710 0.102
C10H8 Azulene 16.829 15.520 1.309
CaO Calcium monoxide 6.682 2.841 3.842