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Comparison of polarizabilities for HSEh1PBE/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.056    
CH3CHClCH2CH3 Butane, 2-chloro- 9.091 12.499 -3.408
Li Lithium atom 21.260 24.330 -3.070
C2F6 hexafluoroethane 4.020 6.819 -2.799
CH2ClCH2CH3 Propane, 1-chloro- 7.320 10.000 -2.680
C6H5Br bromobenzene 12.226 14.700 -2.474
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.134 11.301 -2.167
PBr3 Phosphorus tribromide 12.270 14.380 -2.110
C16H10 Pyrene 27.710 29.720 -2.010
CHBr3 bromoform 9.937 11.840 -1.903
CSe2 Carbon diselenide 9.376 11.269 -1.894
PCl3 Phosphorus trichloride 8.747 10.634 -1.887
CH2CHCHCH2 1,3-Butadiene 7.089 8.881 -1.791
AsCl3 Arsenous trichloride 9.587 11.370 -1.783
CS2 Carbon disulfide 6.967 8.749 -1.781
C5H12O 1-Pentanol 9.878 11.581 -1.702
BCl3 Borane, trichloro- 7.081 8.700 -1.619
GeCl4 Germanium Tetrachloride 10.883 12.490 -1.608
BeH2 beryllium dihydride 2.790 4.340 -1.550
CH2Br2 dibromomethane 7.151 8.680 -1.530
C14H10 Anthracene 25.178 26.700 -1.522
CH2ClCHCl2 1,1,2-trichloroethane 8.752 10.260 -1.508
CCl3CHO trichloroacetaldehyde 8.999 10.500 -1.502
CH2Cl2 Methylene chloride 5.216 6.659 -1.444
C2H3Br vinyl bromide 6.159 7.590 -1.431
HCCCl Chloroacetylene 4.660 6.070 -1.409
(CH3)3CC(CH3)3 tetramethylbutane 14.255 15.610 -1.355
CCl4 Carbon tetrachloride 8.650 10.002 -1.352
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.070 8.401 -1.330
SiCl4 Silane, tetrachloro- 9.958 11.269 -1.312
CHFCl2 fluorodichloromethane 5.313 6.611 -1.298
CH3CCl3 Ethane, 1,1,1-trichloro- 8.822 10.120 -1.297
CH2CHCHCH2 1,3-Butadiene 7.588 8.881 -1.293
CFCl3 Trichloromonofluoromethane 6.988 8.249 -1.261
CCl2O Phosgene 5.530 6.790 -1.260
CH3CHBrCH3 i-propyl bromide 8.342 9.600 -1.258
Cl2 Chlorine diatomic 3.365 4.610 -1.245
CHCl3 Chloroform 6.918 8.129 -1.211
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.830 8.030 -1.200
BrCN Cyanogen bromide 4.632 5.824 -1.192
CH2CHCl Ethene, chloro- 5.220 6.410 -1.191
Br2 Bromine diatomic 5.248 6.431 -1.184
PF3 Phosphorus trifluoride 3.260 4.414 -1.155
H2Se Hydrogen selenide 3.627 4.770 -1.143
C2H4S Thiirane 5.773 6.910 -1.137
C2H6O2S Dimethyl sulfone 7.264 8.401 -1.137
CH3Br methyl bromide 4.512 5.610 -1.098
CH3CH2Cl Ethyl chloride 5.494 6.590 -1.096
C6H5CHO benzaldehyde 11.705 12.800 -1.095
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.081 8.150 -1.070
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.431 6.499 -1.069
C6H5OCH3 Anisole 12.034 13.100 -1.065
CH3CHCl2 Ethane, 1,1-dichloro- 7.124 8.161 -1.036
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.465 6.499 -1.034
CHClCCl2 Trichloroethylene 8.720 9.751 -1.031
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.970 8.000 -1.031
HBr hydrogen bromide 2.586 3.616 -1.030
C5H11Cl Pentane, 1-chloro- 10.971 12.000 -1.029
CF2Cl2 difluorodichloromethane 5.347 6.370 -1.024
C10H8 naphthalene 16.380 17.400 -1.020
CH3SCH3 Dimethyl sulfide 6.540 7.550 -1.010
O3 Ozone 2.088 3.079 -0.991
CF3Br Bromotrifluoromethane 4.665 5.650 -0.986
P Phosphorus atom 2.661 3.630 -0.969
C5H12 Propane, 2,2-dimethyl- 9.285 10.240 -0.954
C5H5N Pyridine 8.549 9.493 -0.945
SeF6 Selenium hexafluoride 4.390 5.320 -0.930
CH2CCl2 Ethene, 1,1-dichloro- 6.909 7.830 -0.921
C6H5F Fluorobenzene 9.282 10.200 -0.918
OCS Carbonyl sulfide 4.178 5.090 -0.912
C6H12 Cyclohexane 10.097 11.000 -0.902
CH3CH2SH ethanethiol 6.478 7.380 -0.902
C6H5OH phenol 10.009 10.909 -0.901
CF3Cl Methane, chlorotrifluoro- 3.760 4.650 -0.890
CH3CH2CH2CN Butanenitrile 7.520 8.400 -0.880
C2H8N2 Ethylenediamine 6.325 7.200 -0.875
C6H15N triethylamine 12.511 13.380 -0.869
CH2ClCH2OH 2-Chloroethanol 6.013 6.880 -0.868
C3H4N2 1H-Pyrazole 6.369 7.230 -0.861
C6H4O2 parabenzoquinone 10.372 11.229 -0.857
H2S Hydrogen sulfide 2.775 3.631 -0.855
CH3CH2SH ethanethiol 6.537 7.380 -0.843
C4H5N Pyrrole 7.098 7.940 -0.842
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.159 8.000 -0.842
C6H10O cyclohexanone 10.219 11.061 -0.841
C6H5CHCH2 Styrene 13.572 14.409 -0.838
C4H4O Furan 6.397 7.230 -0.833
C2H5Br Ethyl bromide 6.454 7.280 -0.826
CH2FCl fluorochloromethane 3.688 4.509 -0.822
CH3Cl Methyl chloride 3.618 4.416 -0.798
CH3CH(NH2)CH3 2-Propanamine 6.972 7.769 -0.798
C6H12 Cyclohexane 10.206 11.000 -0.794
C5H8O Cyclopentanone 8.462 9.250 -0.788
CH2CO Ketene 3.612 4.400 -0.787
CH3SOCH3 Dimethyl sulfoxide 7.204 7.969 -0.766
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.119 9.879 -0.760
CHCCH2CH3 1-Butyne 6.652 7.410 -0.758
NH2CH2CH2CH3 1-Propanamine 6.942 7.700 -0.757
HCl Hydrogen chloride 1.768 2.515 -0.747
CH3CH2CH2Br n-propyl bromide 8.324 9.070 -0.746
SO2 Sulfur dioxide 3.140 3.882 -0.742
SF6 Sulfur Hexafluoride 3.748 4.490 -0.742
C9H20 Nonane 16.632 17.370 -0.738
CH3CCH propyne 4.816 5.550 -0.734
C6H5NH2 aniline 10.852 11.581 -0.729
NO2 Nitrogen dioxide 2.189 2.910 -0.722
CH3CH2COOH Propanoic Acid 6.240 6.960 -0.720
C6H6 Benzene 9.254 9.959 -0.706
N2H4 Hydrazine 2.759 3.460 -0.701
C3H4N2 1H-Imidazole 6.389 7.090 -0.701
NF3 Nitrogen trifluoride 2.110 2.810 -0.700
C5H10 Cyclopentane 8.472 9.170 -0.698
C5H10O 3-Pentanone 9.235 9.930 -0.695
CHF2Cl difluorochloromethane 3.748 4.440 -0.692
C6H12 hex-1-ene 10.963 11.650 -0.687
C4H4O2 2-Oxetanone, 4-methylene- 7.314 8.000 -0.686
C5H10 2-Pentene, (E)- 9.154 9.839 -0.685
CH3COCH2CH3 2-Butanone 7.505 8.190 -0.685
Ar Argon atom 0.986 1.664 -0.679
C4H6O2 2,3-Butanedione 7.524 8.201 -0.676
C6H5Cl chlorobenzene 11.190 11.861 -0.671
CH3CH2NH2 Ethylamine 5.200 5.870 -0.670
C2H6O2 1,2-Ethanediol 5.041 5.710 -0.669
C3H7NO dimethylformamide 7.149 7.809 -0.660
C5H11N Piperidine 9.660 10.320 -0.659
CH3NO2 Methane, nitro- 4.147 4.800 -0.653
CH2CHCHO Acrolein 5.727 6.379 -0.652
CHOCHCHCH3 2-Butenal 7.854 8.500 -0.646
C2N2 Cyanogen 4.369 5.015 -0.645
N2O Nitrous oxide 2.364 2.998 -0.633
CH3COOH Acetic acid 4.516 5.149 -0.633
C5H10O 2-Pentanone 9.297 9.930 -0.633
CH2CHCH2CH2CH3 1-pentene 9.025 9.650 -0.625
C3H8O2 Methane, dimethoxy- 7.075 7.700 -0.624
C2H2 Acetylene 2.863 3.487 -0.624
C10H22 Decane 18.480 19.100 -0.620
CHOCH2CH2CH3 Butanal 7.561 8.180 -0.619
C2H4 Ethylene 3.574 4.188 -0.614
C5H12O Propane, 1-ethoxy- 10.078 10.680 -0.602
CHONH2 formamide 3.480 4.080 -0.600
CHONH2 formamide 3.480 4.080 -0.599
C3H8O3 1,2,3-Propanetriol 7.262 7.860 -0.597
CH3CCCH3 2-Butyne 6.887 7.480 -0.593
C2H4O Ethylene oxide 3.839 4.431 -0.592
C6H5CH3 toluene 11.269 11.861 -0.591
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.461 8.049 -0.588
C3H7ONO Propyl nitrite 7.913 8.500 -0.587
C3H7ONO Propyl nitrite 7.913 8.500 -0.587
C4H4S Thiophene 8.423 9.010 -0.587
C5H11N Piperidine 9.734 10.320 -0.586
C3H6 Cyclopropane 5.055 5.640 -0.585
C6H10 1-Hexyne 10.324 10.900 -0.576
C6H5NO2 Nitrobenzene 11.686 12.259 -0.573
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.310 7.880 -0.570
CH3CH2CHO Propanal 5.785 6.350 -0.564
CH3CH2OH Ethanol 4.553 5.112 -0.560
CH3OCH3 Dimethyl ether 4.618 5.160 -0.542
CHF3 Methane, trifluoro- 2.260 2.801 -0.541
CF4 Carbon tetrafluoride 2.285 2.824 -0.539
C5H12 Pentane 9.340 9.879 -0.539
CH2F2 Methane, difluoro- 2.224 2.761 -0.537
C2H5CN ethyl cyanide 5.705 6.240 -0.535
CH3CH2CH2CH3 Butane 7.489 8.020 -0.531
CH2CHCH2CH3 1-Butene 7.310 7.830 -0.520
CH2CHCH3 Propene 5.471 5.990 -0.519
CH2CHCH2CH2CH3 1-pentene 9.133 9.650 -0.516
C6H4Cl2 1,3-dichlorobenzene 13.216 13.729 -0.513
CH3CONH2 Acetamide 5.156 5.670 -0.513
C4H10O 2-Butanol, (.+/-.)- 8.057 8.570 -0.512
CH3OCHO methyl formate 4.538 5.050 -0.512
O2 Oxygen diatomic 1.051 1.562 -0.511
C4H8O2 1,4-Dioxane 7.920 8.430 -0.510
CH3COOCH3 methyl acetate 6.300 6.811 -0.510
HCOOH Formic acid 2.821 3.319 -0.498
H2CO Formaldehyde 2.276 2.770 -0.494
CH3CF3 Ethane, 1,1,1-trifluoro- 3.907 4.400 -0.492
C4H10O 1-Butanol 8.081 8.570 -0.489
C4H8O2 Ethyl acetate 8.136 8.620 -0.484
NH3 Ammonia 1.621 2.103 -0.482
C6H14 Hexane 11.149 11.630 -0.480
CH3COCH3 Acetone 5.791 6.270 -0.479
Si2H6 disilane 8.931 9.410 -0.479
SiF4 Silicon tetrafluoride 2.847 3.319 -0.472
CH3CH(CH3)CH3 Isobutane 7.547 8.009 -0.463
C3H7OC3H7 di-n-propyl ether 11.757 12.219 -0.463
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.141 2.593 -0.452
CH3OH Methyl alcohol 2.764 3.210 -0.446
C3H6O3 1,3,5-Trioxane 6.577 7.020 -0.443
C8H18 Octane 14.799 15.239 -0.440
C Carbon atom 1.320 1.760 -0.440
C4H10O Ethoxy ethane 8.290 8.730 -0.439
CH3CHCHCH3 2-Butene, (E)- 7.443 7.880 -0.437
O2 Oxygen diatomic 1.127 1.562 -0.435
C4H5N (E)-2-Butenenitrile 7.771 8.201 -0.430
NO Nitric oxide 1.280 1.698 -0.418
BF3 Borane, trifluoro- 2.007 2.420 -0.413
PF5 Phosphorus pentafluoride 3.238 3.650 -0.412
C7H16 heptane 12.966 13.371 -0.405
O Oxygen atom 0.402 0.802 -0.400
B Boron atom 2.631 3.030 -0.399
C5H9N Propanenitrile, 2,2-dimethyl- 9.192 9.591 -0.398
CH3NH2 methyl amine 3.364 3.754 -0.390
CO2 Carbon dioxide 2.119 2.507 -0.388
H Hydrogen atom 0.283 0.667 -0.383
C3H7OH 1-Propanol 6.302 6.670 -0.368
F2 Fluorine diatomic 0.795 1.160 -0.365
C3H7OC3H7 di-n-propyl ether 11.873 12.219 -0.346
CH2CCH2 allene 5.345 5.690 -0.345
CH3CHOHCH3 Isopropyl alcohol 6.327 6.670 -0.343
CH3CN Acetonitrile 3.948 4.280 -0.332
SiH4 Silane 4.449 4.777 -0.329
CH3F Methyl fluoride 2.215 2.540 -0.325
C4H2 Diacetylene 6.493 6.811 -0.317
PH3 Phosphine 3.952 4.237 -0.285
N2 Nitrogen diatomic 1.433 1.710 -0.277
CO Carbon monoxide 1.681 1.953 -0.272
HF Hydrogen fluoride 0.533 0.800 -0.267
FCN Cyanogen fluoride 2.288 2.550 -0.262
C2H6 Ethane 3.969 4.226 -0.257
CH3NHCH3 Dimethylamine 5.227 5.447 -0.220
C2H6 Ethane 4.010 4.226 -0.216
C2H5SC2H5 Diethyl sulfide 10.351 10.549 -0.199
CH4 Methane 2.251 2.448 -0.197
HD Deuterium hydride 0.601 0.791 -0.190
H2 Hydrogen diatomic 0.600 0.787 -0.187
CH3CHO Acetaldehyde 4.095 4.278 -0.184
D2 Deuterium diatomic 0.601 0.783 -0.182
CH3COCH3 Acetone 6.122 6.270 -0.148
C3H8 Propane 5.781 5.921 -0.141
He Helium atom 0.096 0.208 -0.112
CO Carbon monoxide 1.867 1.953 -0.086
C3H2N2 Malononitrile 5.710 5.790 -0.080
H2+ Hydrogen cation 0.403 0.469 -0.067
N(CH3)3 Trimethylamine 7.109 7.076 0.033
C6F6 hexafluorobenzene 9.650 9.580 0.069
C5H8 Spiropentane 8.201 8.049 0.152
C24H12 Coronene 42.691 42.499 0.192
C12H10 biphenyl 19.882 19.640 0.241
C5H12 Butane, 2-methyl- 9.270 8.770 0.501
B3N3H6 borazine 8.673 8.000 0.673
Be Beryllium atom 6.416 5.600 0.816
C10H8 Azulene 17.890 15.520 2.370
CaO Calcium monoxide 6.660 2.841 3.819
MgO magnesium oxide 7.674 1.750 5.924