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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    
ClF3 Chlorine trifluoride 3.238 7.483 -4.246
ClF3 Chlorine trifluoride 3.797 7.483 -3.687
SiH3Cl chlorosilane 5.682 9.113 -3.431
CH3CHClCH2CH3 Butane, 2-chloro- 9.091 12.499 -3.408
Li Lithium atom 21.260 24.330 -3.070
C60 Buckminsterfullerene 76.151 79.000 -2.849
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 6.968 8.749 -1.780
C5H12O 1-Pentanol 9.878 11.581 -1.702
BCl3 Borane, trichloro- 7.086 8.700 -1.614
GeCl4 Germanium Tetrachloride 10.883 12.490 -1.608
Cl2CS Thiophosgene 7.982 9.573 -1.590
BeH2 beryllium dihydride 2.790 4.340 -1.550
CH2Br2 dibromomethane 7.149 8.680 -1.531
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 5.219 6.659 -1.440
C2H3Br vinyl bromide 6.159 7.590 -1.431
HCCCl Chloroacetylene 4.660 6.070 -1.409
N2O4 Dinitrogen tetroxide 5.117 6.495 -1.378
(CH3)3CC(CH3)3 tetramethylbutane 14.255 15.610 -1.355
CCl4 Carbon tetrachloride 8.655 10.002 -1.348
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.672 17.886 -1.214
CHCl3 Chloroform 6.922 8.129 -1.208
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.830 8.030 -1.200
BrCN Cyanogen bromide 4.629 5.824 -1.195
C2H3Cl Ethene, chloro- 5.220 6.410 -1.191
Br2 Bromine diatomic 5.244 6.431 -1.187
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 4.509 5.610 -1.101
BBr3 Boron tribromide 10.252 11.351 -1.098
C6H5CHO benzaldehyde 11.703 12.800 -1.097
CH3CH2Cl Ethyl chloride 5.494 6.590 -1.096
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 5.349 6.370 -1.022
C10H8 naphthalene 16.380 17.400 -1.020
CH3SCH3 Dimethyl sulfide 6.539 7.550 -1.011
P4 Phosphorus tetramer 12.579 13.589 -1.010
O3 Ozone 2.088 3.079 -0.991
CF3Br Bromotrifluoromethane 4.663 5.650 -0.987
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
As4 Arsenic tetramer 16.356 17.293 -0.937
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 4.179 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- 3.761 4.650 -0.889
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 6.396 7.230 -0.834
C2H5Br Ethyl bromide 6.451 7.280 -0.829
CH2FCl fluorochloromethane 3.688 4.509 -0.822
CH2CHCHO Acrolein 5.572 6.379 -0.808
CH3CH(NH2)CH3 2-Propanamine 6.972 7.769 -0.798
CH3Cl Methyl chloride 3.618 4.416 -0.798
C6H12 Cyclohexane 10.206 11.000 -0.794
C5H8O Cyclopentanone 8.462 9.250 -0.788
CH2CO Ketene 3.613 4.400 -0.787
CH3SOCH3 Dimethyl sulfoxide 7.204 7.969 -0.765
C3F8 perfluoropropane 5.763 6.525 -0.762
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.119 9.879 -0.760
AsH3 Arsine 4.709 5.468 -0.759
CHCCH2CH3 1-Butyne 6.652 7.410 -0.758
NH2CH2CH2CH3 1-Propanamine 6.942 7.700 -0.757
HCl Hydrogen chloride 1.769 2.515 -0.746
CH3CH2CH2Br n-propyl bromide 8.324 9.070 -0.746
SO2 Sulfur dioxide 3.140 3.882 -0.743
SF6 Sulfur Hexafluoride 3.748 4.490 -0.742
C9H20 Nonane 16.632 17.370 -0.738
CH3CCH propyne 4.815 5.550 -0.735
C6H5NH2 aniline 10.852 11.581 -0.729
NO2 Nitrogen dioxide 2.189 2.910 -0.721
CH3CH2COOH Propanoic Acid 6.240 6.960 -0.720
C6H6 Benzene 9.253 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
SO3 Sulfur trioxide 3.615 4.297 -0.682
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
F2SO Thionyl Fluoride 3.267 3.927 -0.660
C5H11N Piperidine 9.660 10.320 -0.659
CF3CHF2 pentafluoroethane 3.966 4.623 -0.658
CH3NO2 Methane, nitro- 4.147 4.800 -0.653
CH2CHCHO Acrolein 5.728 6.379 -0.651
GeF4 Germanium tetrafluoride 3.402 4.050 -0.648
C2F6 hexafluoroethane 4.020 4.668 -0.647
CHOCHCHCH3 2-Butenal 7.854 8.500 -0.646
C2N2 Cyanogen 4.369 5.015 -0.645
C4H10O Methyl propyl ether 8.218 8.860 -0.642
N2O Nitrous oxide 2.365 2.998 -0.633
CH3COOH Acetic acid 4.516 5.149 -0.633
C5H10O 2-Pentanone 9.297 9.930 -0.633
CF3CH2F 1,1,1,2-tetrafluoroethane 3.919 4.549 -0.630
CH2CHCH2CH2CH3 1-pentene 9.025 9.650 -0.625
C2H2 Acetylene 2.862 3.487 -0.625
C3H8O2 Methane, dimethoxy- 7.075 7.700 -0.624
C10H22 Decane 18.480 19.100 -0.620
CHOCH2CH2CH3 Butanal 7.561 8.180 -0.619
C2H4 Ethylene 3.573 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 3.838 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
C3H6 Cyclopropane 5.053 5.640 -0.587
C4H4S Thiophene 8.423 9.010 -0.587
C5H11N Piperidine 9.734 10.320 -0.586
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 4.552 5.112 -0.561
CH3SH Methanethiol 4.634 5.186 -0.553
CH3OCH3 Dimethyl ether 4.617 5.160 -0.543
CHF3 Methane, trifluoro- 2.260 2.801 -0.540
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 5.469 5.990 -0.520
CH2CHCH2CH2CH3 1-pentene 9.133 9.650 -0.516
HCOOC2H5 Ethyl formate 6.364 6.880 -0.516
C10H16 adamantane 15.416 15.930 -0.514
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 2.822 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 -0.481
C6H14 Hexane 11.149 11.630 -0.480
CH3COCH3 Acetone 5.790 6.270 -0.480
Si2H6 disilane 8.931 9.410 -0.479
SiF4 Silicon tetrafluoride 2.847 3.319 -0.472
CH3CH2CH2CH3 Butane 7.555 8.020 -0.465
C3H7OC3H7 di-n-propyl ether 11.757 12.219 -0.463
CH3CH(CH3)CH3 Isobutane 7.547 8.009 -0.463
H2O Water 1.041 1.501 -0.460
HCN Hydrogen cyanide 2.141 2.593 -0.452
HCOOH Formic acid 2.873 3.319 -0.447
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
C4H10O Ethoxy ethane 8.290 8.730 -0.439
CH3CHCHCH3 2-Butene, (E)- 7.443 7.880 -0.437
O2 Oxygen diatomic 1.126 1.562 -0.436
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 3.239 3.650 -0.410
C7H16 heptane 12.966 13.371 -0.405
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 2.120 2.507 -0.387
C3H7OH 1-Propanol 6.286 6.670 -0.384
C3H7OH 1-Propanol 6.302 6.670 -0.368
F2 Fluorine diatomic 0.795 1.160 -0.365
CH2CCH2 allene 5.344 5.690 -0.346
C3H7OC3H7 di-n-propyl ether 11.873 12.219 -0.346
CH3CHOHCH3 Isopropyl alcohol 6.327 6.670 -0.343
CH3CN Acetonitrile 3.947 4.280 -0.333
SiH4 Silane 4.450 4.777 -0.328
CH3F Methyl fluoride 2.215 2.540 -0.325
C4H2 Diacetylene 6.493 6.811 -0.317
C3F6 hexafluoropropene 5.548 5.838 -0.291
B2H6 Diborane 4.827 5.115 -0.289
PH3 Phosphine 3.951 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 4.009 4.226 -0.217
C2H5SC2H5 Diethyl sulfide 10.351 10.549 -0.199
CH4 Methane 2.250 2.448 -0.198
C2H5F fluoroethane 3.969 4.164 -0.195
HD Deuterium hydride 0.601 0.791 -0.190
H2 Hydrogen diatomic 0.600 0.787 -0.187
CH3CHO Acetaldehyde 4.094 4.278 -0.185
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
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
GeH4 Germane 4.850 4.770 0.080
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
N2 Nitrogen diatomic 2.273 1.710 0.563
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 6.664 2.841 3.824
MgO magnesium oxide 7.674 1.750 5.924