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Comparison of polarizabilities for HSEh1PBE/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.392    
C60 Buckminsterfullerene 71.494 79.000 -7.506
ClF3 Chlorine trifluoride 3.341 7.483 -4.142
SiH3Cl chlorosilane 5.120 9.113 -3.994
C16H10 Pyrene 25.962 29.720 -3.758
ClF3 Chlorine trifluoride 3.867 7.483 -3.616
(CH3)3CC(CH3)3 tetramethylbutane 12.904 15.610 -2.706
CH2CHCHCH2 1,3-Butadiene 6.404 8.881 -2.477
C10H22 Decane 16.767 19.100 -2.332
C9H20 Nonane 15.076 17.370 -2.294
C10H8 naphthalene 15.189 17.400 -2.211
C24H12 Coronene 40.319 42.499 -2.180
C6H15N triethylamine 11.200 13.380 -2.179
As4 Arsenic tetramer 15.235 17.293 -2.058
CS2 Carbon disulfide 6.804 8.749 -1.945
C6H5CHO benzaldehyde 10.858 12.800 -1.943
BCl3 Borane, trichloro- 6.762 8.700 -1.938
AsCl3 Arsenous trichloride 9.445 11.370 -1.926
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.985 17.886 -1.901
PBr3 Phosphorus tribromide 12.479 14.380 -1.901
CSe2 Carbon diselenide 9.387 11.269 -1.882
HCCCl Chloroacetylene 4.254 6.070 -1.816
CCl3CHO trichloroacetaldehyde 8.706 10.500 -1.794
BeH2 beryllium dihydride 2.559 4.340 -1.781
GeCl4 Germanium Tetrachloride 10.727 12.490 -1.763
Cl2CS Thiophosgene 7.816 9.573 -1.757
C6H12 hex-1-ene 9.913 11.650 -1.737
C2H6O2S Dimethyl sulfone 6.666 8.401 -1.734
CH3CHBrCH3 i-propyl bromide 7.879 9.600 -1.721
CH2Cl2 Methylene chloride 5.043 6.659 -1.617
C3H7OC3H7 di-n-propyl ether 10.641 12.219 -1.578
C4H5N Pyrrole 6.372 7.940 -1.568
CH3SCH3 Dimethyl sulfide 6.005 7.550 -1.545
N2O4 Dinitrogen tetroxide 4.974 6.495 -1.521
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.882 8.401 -1.518
C5H10O 3-Pentanone 8.416 9.930 -1.514
CH2CHCH2CH2CH3 1-pentene 8.137 9.650 -1.513
CCl4 Carbon tetrachloride 8.501 10.002 -1.501
CH3CH2CH2CN Butanenitrile 6.900 8.400 -1.500
C2H4S Thiirane 5.412 6.910 -1.498
C6H6 Benzene 8.464 9.959 -1.495
NH2CH2CH2CH3 1-Propanamine 6.206 7.700 -1.494
C3H7OC3H7 di-n-propyl ether 10.744 12.219 -1.476
CHCCH2CH3 1-Butyne 5.938 7.410 -1.472
Si2H6 disilane 7.948 9.410 -1.461
C5H8O Cyclopentanone 7.801 9.250 -1.448
C4H10O Methyl propyl ether 7.419 8.860 -1.441
C4H4O Furan 5.792 7.230 -1.438
CH3CH2SH ethanethiol 5.943 7.380 -1.437
CH3SOCH3 Dimethyl sulfoxide 6.534 7.969 -1.435
CH3CH2SH ethanethiol 5.970 7.380 -1.410
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.592 8.000 -1.408
CHCl3 Chloroform 6.761 8.129 -1.369
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.156 6.499 -1.344
C3H4N2 1H-Imidazole 5.777 7.090 -1.313
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.186 6.499 -1.313
CH2Br2 dibromomethane 7.398 8.680 -1.282
C6H4Cl2 1,3-dichlorobenzene 12.449 13.729 -1.281
CH3CCH propyne 4.272 5.550 -1.278
CH2CHCHO Acrolein 5.101 6.379 -1.278
CH2CHCH2CH3 1-Butene 6.566 7.830 -1.264
CH2ClCH2OH 2-Chloroethanol 5.621 6.880 -1.259
CH3CH2CH2CH3 Butane 6.762 8.020 -1.258
C4H10O 1-Butanol 7.326 8.570 -1.244
CH3CH2COOH Propanoic Acid 5.724 6.960 -1.236
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.840 8.049 -1.209
Cl2 Chlorine diatomic 3.405 4.610 -1.205
P Phosphorus atom 2.442 3.630 -1.188
C4H8O2 Ethyl acetate 7.463 8.620 -1.157
C3H7ONO Propyl nitrite 7.344 8.500 -1.155
CH3CH2CH2Br n-propyl bromide 7.935 9.070 -1.135
CH2CHCHO Acrolein 5.248 6.379 -1.132
CH2CO Ketene 3.282 4.400 -1.117
BrCN Cyanogen bromide 4.720 5.824 -1.104
C4H2 Diacetylene 5.719 6.811 -1.092
CH3CH2CHO Propanal 5.259 6.350 -1.091
CH2CHCH3 Propene 4.899 5.990 -1.090
C3H6 Cyclopropane 4.558 5.640 -1.082
C2H2 Acetylene 2.425 3.487 -1.062
BBr3 Boron tribromide 10.314 11.351 -1.037
H2S Hydrogen sulfide 2.596 3.631 -1.034
C2H5Br Ethyl bromide 6.254 7.280 -1.026
HCOOC2H5 Ethyl formate 5.858 6.880 -1.022
CH3COCH3 Acetone 5.249 6.270 -1.020
CH3Br methyl bromide 4.590 5.610 -1.020
C2H4 Ethylene 3.171 4.188 -1.017
OCS Carbonyl sulfide 4.074 5.090 -1.016
CF2Cl2 difluorodichloromethane 5.357 6.370 -1.014
N2H4 Hydrazine 2.448 3.460 -1.012
CH3OCH3 Dimethyl ether 4.150 5.160 -1.010
CH3Cl Methyl chloride 3.408 4.416 -1.008
C2H5CN ethyl cyanide 5.239 6.240 -1.001
CH3CH2OH Ethanol 4.115 5.112 -0.997
SiH4 Silane 3.785 4.777 -0.993
C3H7OH 1-Propanol 5.691 6.670 -0.979
H2Se Hydrogen selenide 3.792 4.770 -0.978
SeF6 Selenium hexafluoride 4.361 5.320 -0.959
O3 Ozone 2.124 3.079 -0.956
AsH3 Arsine 4.542 5.468 -0.926
C2N2 Cyanogen 4.111 5.015 -0.904
CHONH2 formamide 3.176 4.080 -0.903
CHONH2 formamide 3.176 4.080 -0.903
C3H6O3 1,3,5-Trioxane 6.120 7.020 -0.900
CH3SH Methanethiol 4.289 5.186 -0.897
C2H4O Ethylene oxide 3.546 4.431 -0.885
CH3NO2 Methane, nitro- 3.922 4.800 -0.878
CH2CCH2 allene 4.820 5.690 -0.870
CF3Cl Methane, chlorotrifluoro- 3.802 4.650 -0.848
SO2 Sulfur dioxide 3.054 3.882 -0.828
SO3 Sulfur trioxide 3.489 4.297 -0.809
HCl Hydrogen chloride 1.716 2.515 -0.798
PH3 Phosphine 3.457 4.237 -0.779
C3H8 Propane 5.143 5.921 -0.778
B2H6 Diborane 4.342 5.115 -0.773
CH3NH2 methyl amine 2.993 3.754 -0.761
CF3Br Bromotrifluoromethane 4.896 5.650 -0.755
NO2 Nitrogen dioxide 2.177 2.910 -0.733
C2H6 Ethane 3.501 4.226 -0.725
NH3 Ammonia 1.393 2.103 -0.710
CH3OH Methyl alcohol 2.507 3.210 -0.702
HCOOH Formic acid 2.618 3.319 -0.701
C2H6 Ethane 3.548 4.226 -0.678
H2CO Formaldehyde 2.101 2.770 -0.669
N2O Nitrous oxide 2.330 2.998 -0.668
Br2 Bromine diatomic 5.768 6.431 -0.663
CF3CHF2 pentafluoroethane 3.960 4.623 -0.663
F2SO Thionyl Fluoride 3.266 3.927 -0.661
HCN Hydrogen cyanide 1.935 2.593 -0.659
HBr hydrogen bromide 2.957 3.616 -0.658
HCOOH Formic acid 2.665 3.319 -0.654
CH3CN Acetonitrile 3.628 4.280 -0.651
SF6 Sulfur Hexafluoride 3.851 4.490 -0.639
NF3 Nitrogen trifluoride 2.212 2.810 -0.597
CH2F2 Methane, difluoro- 2.182 2.761 -0.579
H2O Water 0.930 1.501 -0.572
CH3CHO Acetaldehyde 3.714 4.278 -0.564
CHF3 Methane, trifluoro- 2.270 2.801 -0.530
GeF4 Germanium tetrafluoride 3.528 4.050 -0.522
CH4 Methane 1.962 2.448 -0.486
CH3F Methyl fluoride 2.080 2.540 -0.460
BF3 Borane, trifluoro- 1.967 2.420 -0.453
CO2 Carbon dioxide 2.057 2.507 -0.450
O2 Oxygen diatomic 1.130 1.562 -0.432
NO Nitric oxide 1.282 1.698 -0.416
H2 Hydrogen diatomic 0.376 0.787 -0.411
CO Carbon monoxide 1.547 1.953 -0.406
O2 Oxygen diatomic 1.189 1.562 -0.373
PF5 Phosphorus pentafluoride 3.309 3.650 -0.340
C3F6 hexafluoropropene 5.500 5.838 -0.339
N2 Nitrogen diatomic 1.402 1.710 -0.309
CO Carbon monoxide 1.709 1.953 -0.244
HF Hydrogen fluoride 0.563 0.800 -0.237
F2 Fluorine diatomic 0.958 1.160 -0.202
H2+ Hydrogen cation 0.310 0.469 -0.160
GeH4 Germane 4.680 4.770 -0.090
N2 Nitrogen diatomic 2.222 1.710 0.512
C10H8 Azulene 16.591 15.520 1.071
K Potassium atom 48.642 43.400 5.242
CaO Calcium monoxide 11.192 2.841 8.352