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Comparison of polarizabilities for HSEh1PBE/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.727    
ClF3 Chlorine trifluoride 4.123 7.483 -3.360
ClF3 Chlorine trifluoride 4.738 7.483 -2.745
SiH3Cl chlorosilane 6.368 9.113 -2.745
BeH2 beryllium dihydride 3.090 4.340 -1.250
CH2CHCHCH2 1,3-Butadiene 7.950 8.881 -0.931
CS2 Carbon disulfide 8.039 8.749 -0.710
CSe2 Carbon diselenide 10.584 11.269 -0.686
HCCCl Chloroacetylene 5.427 6.070 -0.643
BCl3 Borane, trichloro- 8.058 8.700 -0.642
N2O4 Dinitrogen tetroxide 5.951 6.495 -0.544
PBr3 Phosphorus tribromide 13.909 14.380 -0.471
O3 Ozone 2.628 3.079 -0.451
BrCN Cyanogen bromide 5.377 5.824 -0.446
CH2Cl2 Methylene chloride 6.228 6.659 -0.431
AsCl3 Arsenous trichloride 11.000 11.370 -0.370
C2H4S Thiirane 6.563 6.910 -0.347
CH2Br2 dibromomethane 8.336 8.680 -0.344
CH3Br methyl bromide 5.277 5.610 -0.333
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.192 6.499 -0.308
HBr hydrogen bromide 3.320 3.616 -0.295
H2Se Hydrogen selenide 4.480 4.770 -0.290
CH3CH2CH2CN Butanenitrile 8.111 8.400 -0.289
Cl2 Chlorine diatomic 4.322 4.610 -0.288
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.220 6.499 -0.279
Cl2CS Thiophosgene 9.295 9.573 -0.278
NO2 Nitrogen dioxide 2.670 2.910 -0.240
CH3SCH3 Dimethyl sulfide 7.332 7.550 -0.218
C2H6O2S Dimethyl sulfone 8.185 8.401 -0.215
C5H8O Cyclopentanone 9.040 9.250 -0.210
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.198 8.401 -0.203
C3H6 Cyclopropane 5.437 5.640 -0.203
AsH3 Arsine 5.272 5.468 -0.196
N2O Nitrous oxide 2.807 2.998 -0.191
C2H4O Ethylene oxide 4.242 4.431 -0.189
CH2CO Ketene 4.224 4.400 -0.175
CH2F2 Methane, difluoro- 2.604 2.761 -0.157
H2CO Formaldehyde 2.615 2.770 -0.155
OCS Carbonyl sulfide 4.936 5.090 -0.154
NH2CH2CH2CH3 1-Propanamine 7.546 7.700 -0.154
NF3 Nitrogen trifluoride 2.658 2.810 -0.151
GeCl4 Germanium Tetrachloride 12.341 12.490 -0.150
O2 Oxygen diatomic 1.416 1.562 -0.145
CH3Cl Methyl chloride 4.273 4.416 -0.143
CH3CH2COOH Propanoic Acid 6.825 6.960 -0.135
H2O Water 1.372 1.501 -0.129
Br2 Bromine diatomic 6.303 6.431 -0.129
CH2CHCHO Acrolein 6.251 6.379 -0.128
CH3CH2OH Ethanol 5.002 5.112 -0.110
C5H10O 3-Pentanone 9.826 9.930 -0.104
HCN Hydrogen cyanide 2.491 2.593 -0.102
HCl Hydrogen chloride 2.414 2.515 -0.101
CH3CCH propyne 5.451 5.550 -0.099
C2N2 Cyanogen 4.915 5.015 -0.099
H2S Hydrogen sulfide 3.532 3.631 -0.098
CF3Br Bromotrifluoromethane 5.554 5.650 -0.096
CH3OCH3 Dimethyl ether 5.064 5.160 -0.096
O2 Oxygen diatomic 1.467 1.562 -0.095
CF3Cl Methane, chlorotrifluoro- 4.555 4.650 -0.095
CHF3 Methane, trifluoro- 2.708 2.801 -0.092
C4H10O Methyl propyl ether 8.773 8.860 -0.087
BF3 Borane, trifluoro- 2.342 2.420 -0.078
CH3CH2CHO Propanal 6.275 6.350 -0.075
CH3CH2SH ethanethiol 7.308 7.380 -0.072
SO2 Sulfur dioxide 3.811 3.882 -0.071
C2H2 Acetylene 3.421 3.487 -0.066
NO Nitric oxide 1.634 1.698 -0.065
CH3NO2 Methane, nitro- 4.736 4.800 -0.064
C2H4 Ethylene 4.127 4.188 -0.061
N2H4 Hydrazine 3.401 3.460 -0.059
CH3OH Methyl alcohol 3.157 3.210 -0.053
HF Hydrogen fluoride 0.747 0.800 -0.053
CHCCH2CH3 1-Butyne 7.358 7.410 -0.052
F2 Fluorine diatomic 1.110 1.160 -0.050
CO Carbon monoxide 1.908 1.953 -0.045
CO2 Carbon dioxide 2.465 2.507 -0.043
CH3CH2CH2CH3 Butane 7.981 8.020 -0.039
HCOOH Formic acid 3.281 3.319 -0.038
CH3CH2SH ethanethiol 7.344 7.380 -0.035
CH2ClCH2OH 2-Chloroethanol 6.847 6.880 -0.033
H2+ Hydrogen cation 0.442 0.469 -0.027
NH3 Ammonia 2.076 2.103 -0.027
C4H4O Furan 7.203 7.230 -0.027
C2H5CN ethyl cyanide 6.221 6.240 -0.019
CH3F Methyl fluoride 2.521 2.540 -0.019
GeF4 Germanium tetrafluoride 4.032 4.050 -0.018
SeF6 Selenium hexafluoride 5.304 5.320 -0.016
As4 Arsenic tetramer 17.279 17.293 -0.015
C2H5Br Ethyl bromide 7.272 7.280 -0.008
B2H6 Diborane 5.108 5.115 -0.007
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.043 8.049 -0.006
CF3CHF2 pentafluoroethane 4.630 4.623 0.006
CHONH2 formamide 4.094 4.080 0.015
CHONH2 formamide 4.094 4.080 0.015
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.017 8.000 0.016
H2 Hydrogen diatomic 0.810 0.787 0.023
N2 Nitrogen diatomic 1.733 1.710 0.023
CH3COCH3 Acetone 6.299 6.270 0.029
HCOOH Formic acid 3.356 3.319 0.037
C6H5CHO benzaldehyde 12.843 12.800 0.043
CF2Cl2 difluorodichloromethane 6.414 6.370 0.044
SO3 Sulfur trioxide 4.344 4.297 0.047
CH2CHCHO Acrolein 6.433 6.379 0.053
HCOOC2H5 Ethyl formate 6.936 6.880 0.056
BBr3 Boron tribromide 11.409 11.351 0.058
C2H6 Ethane 4.289 4.226 0.062
SiH4 Silane 4.845 4.777 0.067
CH4 Methane 2.517 2.448 0.069
CH2CHCH3 Propene 6.061 5.990 0.071
C2H6 Ethane 4.304 4.226 0.078
C3H7ONO Propyl nitrite 8.580 8.500 0.080
CH3SOCH3 Dimethyl sulfoxide 8.052 7.969 0.083
CHCl3 Chloroform 8.216 8.129 0.086
C4H10O 1-Butanol 8.659 8.570 0.090
Si2H6 disilane 9.500 9.410 0.090
CH3NH2 methyl amine 3.851 3.754 0.098
F2SO Thionyl Fluoride 4.027 3.927 0.100
C6H12 hex-1-ene 11.750 11.650 0.100
CH3CN Acetonitrile 4.389 4.280 0.110
C3H7OH 1-Propanol 6.785 6.670 0.115
P Phosphorus atom 3.762 3.630 0.132
CH2CHCH2CH3 1-Butene 7.963 7.830 0.132
C4H8O2 Ethyl acetate 8.761 8.620 0.141
C4H5N Pyrrole 8.082 7.940 0.142
C3H4N2 1H-Imidazole 7.235 7.090 0.145
CCl4 Carbon tetrachloride 10.157 10.002 0.155
SF6 Sulfur Hexafluoride 4.663 4.490 0.173
C3H6O3 1,3,5-Trioxane 7.228 7.020 0.209
C3H8 Propane 6.136 5.921 0.215
CH3SH Methanethiol 5.402 5.186 0.216
C10H22 Decane 19.326 19.100 0.227
CH3CHO Acetaldehyde 4.532 4.278 0.254
C6H6 Benzene 10.264 9.959 0.304
PH3 Phosphine 4.552 4.237 0.316
PF5 Phosphorus pentafluoride 3.983 3.650 0.333
CH2CCH2 allene 6.086 5.690 0.396
CO Carbon monoxide 2.365 1.953 0.412
C10H8 naphthalene 17.841 17.400 0.441
GeH4 Germane 5.283 4.770 0.513
C3F6 hexafluoropropene 6.368 5.838 0.529
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.436 17.886 0.550
C4H2 Diacetylene 7.368 6.811 0.558
C6H4Cl2 1,3-dichlorobenzene 14.640 13.729 0.911
N2 Nitrogen diatomic 2.892 1.710 1.182
C10H8 Azulene 19.508 15.520 3.988