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Comparison of polarizabilities for HSEh1PBE/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.660    
CH3CHClCH2CH3 Butane, 2-chloro- 9.091 12.499 -3.408
Li Lithium atom 21.260 24.330 -3.070
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
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
(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
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
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
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
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
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
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
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
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
NH2CH2CH2CH3 1-Propanamine 6.942 7.700 -0.758
HCl Hydrogen chloride 1.768 2.515 -0.747
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
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
C4H10O Methyl propyl ether 8.193 8.860 -0.667
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
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
C4H8O Furan, tetrahydro- 7.283 7.880 -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
HCOOC2H5 Ethyl formate 6.365 6.880 -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
C5H8 Spiropentane 8.201 8.049 0.152
C12H10 biphenyl 19.882 19.640 0.241
C5H12 Butane, 2-methyl- 9.270 8.770 0.501
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