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Comparison of polarizabilities for HSEh1PBE/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.447    
CH3CHClCH2CH3 Butane, 2-chloro- 8.899 12.499 -3.600
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.861 11.301 -2.440
TiCl4 Titanium tetrachloride 12.814 15.001 -2.187
PCl3 Phosphorus trichloride 8.582 10.634 -2.052
CSe2 Carbon diselenide 9.238 11.269 -2.031
PBr3 Phosphorus tribromide 12.382 14.380 -1.998
C5H12O 1-Pentanol 9.589 11.581 -1.992
BCl3 Borane, trichloro- 6.782 8.700 -1.918
CS2 Carbon disulfide 6.857 8.749 -1.892
AsCl3 Arsenous trichloride 9.506 11.370 -1.864
GeCl4 Germanium Tetrachloride 10.678 12.490 -1.813
SiCl4 Silane, tetrachloro- 9.509 11.269 -1.761
CHBr3 bromoform 10.217 11.840 -1.623
CH2Cl2 Methylene chloride 5.083 6.659 -1.577
(CH3)3CC(CH3)3 tetramethylbutane 14.040 15.610 -1.570
CH2ClCHCl2 1,1,2-trichloroethane 8.728 10.260 -1.532
Cl2 Chlorine diatomic 3.105 4.610 -1.506
CH2CHCHCH2 1,3-Butadiene 7.400 8.881 -1.480
C5H11Cl Pentane, 1-chloro- 10.658 12.000 -1.342
Si2H6 disilane 8.085 9.410 -1.325
C9H20 Nonane 16.072 17.370 -1.298
CH3CH2Cl Ethyl chloride 5.294 6.590 -1.295
H2Se Hydrogen selenide 3.482 4.770 -1.288
CCl3CHO trichloroacetaldehyde 9.232 10.500 -1.268
CHFCl2 fluorodichloromethane 5.364 6.611 -1.247
CH3CCl3 Ethane, 1,1,1-trichloro- 8.878 10.120 -1.242
CCl4 Carbon tetrachloride 8.761 10.002 -1.241
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.805 8.030 -1.226
CHCl3 Chloroform 6.938 8.129 -1.192
CCl2O Phosgene 5.607 6.790 -1.183
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.986 8.150 -1.165
CH3Br methyl bromide 4.446 5.610 -1.164
CH3SCH3 Dimethyl sulfide 6.392 7.550 -1.158
Br2 Bromine diatomic 5.273 6.431 -1.158
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.846 8.000 -1.155
C2H4S Thiirane 5.758 6.910 -1.152
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.350 6.499 -1.149
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.256 8.401 -1.144
C5H12 Propane, 2,2-dimethyl- 9.112 10.240 -1.128
CFCl3 Trichloromonofluoromethane 7.126 8.249 -1.124
BrCN Cyanogen bromide 4.712 5.824 -1.112
CH3CHCl2 Ethane, 1,1-dichloro- 7.059 8.161 -1.102
CHClCCl2 Trichloroethylene 8.650 9.751 -1.100
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.401 6.499 -1.098
HBr hydrogen bromide 2.532 3.616 -1.084
SiH4 Silane 3.705 4.777 -1.072
H2S Hydrogen sulfide 2.581 3.631 -1.049
CH3Cl Methyl chloride 3.375 4.416 -1.041
C6H15N triethylamine 12.349 13.380 -1.030
CH3CH2SH ethanethiol 6.353 7.380 -1.027
C16H10 Pyrene 28.716 29.720 -1.004
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.000 8.000 -1.000
CH2ClCH2OH 2-Chloroethanol 5.900 6.880 -0.980
HCl Hydrogen chloride 1.544 2.515 -0.971
CH2CCl2 Ethene, 1,1-dichloro- 6.864 7.830 -0.966
C5H12O Propane, 1-ethoxy- 9.715 10.680 -0.965
CH2CHCHCH2 1,3-Butadiene 7.930 8.881 -0.951
C8H18 Octane 14.296 15.239 -0.943
C2H6O2S Dimethyl sulfone 7.469 8.401 -0.932
CH3CH2SH ethanethiol 6.449 7.380 -0.931
OCS Carbonyl sulfide 4.163 5.090 -0.927
C4H10O Methyl propyl ether 7.937 8.860 -0.923
C5H12 Pentane 8.991 9.879 -0.889
C5H10 Cyclopentane 8.285 9.170 -0.885
C6H14 Hexane 10.753 11.630 -0.877
CH3CH(NH2)CH3 2-Propanamine 6.896 7.769 -0.874
CH2FCl fluorochloromethane 3.638 4.509 -0.872
CF2Cl2 difluorodichloromethane 5.506 6.370 -0.864
NH2CH2CH2CH3 1-Propanamine 6.839 7.700 -0.860
C5H10O 3-Pentanone 9.071 9.930 -0.859
PF3 Phosphorus trifluoride 3.559 4.414 -0.855
C7H16 heptane 12.520 13.371 -0.851
C5H10 2-Pentene, (E)- 9.001 9.839 -0.839
C3H8O2 Methane, dimethoxy- 6.867 7.700 -0.833
CH3CCH propyne 4.720 5.550 -0.830
CH3CH2CH2CH3 Butane 7.201 8.020 -0.819
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.061 9.879 -0.818
C6H10O cyclohexanone 10.253 11.061 -0.807
C3H7OC3H7 di-n-propyl ether 11.416 12.219 -0.803
PH3 Phosphine 3.441 4.237 -0.795
C3H7OC3H7 di-n-propyl ether 11.444 12.219 -0.775
CH3COCH2CH3 2-Butanone 7.421 8.190 -0.769
C2H8N2 Ethylenediamine 6.439 7.200 -0.761
CH3CCCH3 2-Butyne 6.722 7.480 -0.759
C5H10O 2-Pentanone 9.173 9.930 -0.757
C5H8O Cyclopentanone 8.498 9.250 -0.751
C6H12 hex-1-ene 10.907 11.650 -0.743
C4H10O Ethoxy ethane 7.989 8.730 -0.741
CH3CH2NH2 Ethylamine 5.130 5.870 -0.740
C2H6O2 1,2-Ethanediol 4.972 5.710 -0.738
C4H10O 1-Butanol 7.838 8.570 -0.731
C6H10 1-Hexyne 10.172 10.900 -0.729
C6H5OCH3 Anisole 12.375 13.100 -0.724
CH3OCH3 Dimethyl ether 4.436 5.160 -0.723
CHOCH2CH2CH3 Butanal 7.457 8.180 -0.723
C5H11N Piperidine 9.609 10.320 -0.711
CH3CH2OH Ethanol 4.407 5.112 -0.706
CH3CH(CH3)CH3 Isobutane 7.305 8.009 -0.704
C4H8O Furan, tetrahydro- 7.183 7.880 -0.697
CH3CH2COOH Propanoic Acid 6.263 6.960 -0.697
C3H7NO dimethylformamide 7.115 7.809 -0.695
CF3Cl Methane, chlorotrifluoro- 3.966 4.650 -0.684
C3H6 Cyclopropane 4.957 5.640 -0.683
C2H2 Acetylene 2.804 3.487 -0.682
CF3Br Bromotrifluoromethane 4.979 5.650 -0.671
CH2CO Ketene 3.735 4.400 -0.664
CH3SOCH3 Dimethyl sulfoxide 7.306 7.969 -0.664
CH2CHCH2CH2CH3 1-pentene 8.995 9.650 -0.655
C4H10O 2-Butanol, (.+/-.)- 7.917 8.570 -0.652
C5H11N Piperidine 9.678 10.320 -0.642
C2H4O Ethylene oxide 3.796 4.431 -0.634
N2H4 Hydrazine 2.827 3.460 -0.633
O3 Ozone 2.448 3.079 -0.631
H Hydrogen atom 0.039 0.667 -0.627
CH3CH2CHO Propanal 5.733 6.350 -0.617
C2N2 Cyanogen 4.402 5.015 -0.613
C14H10 Anthracene 26.089 26.700 -0.611
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.442 8.049 -0.607
C6H5CHO benzaldehyde 12.199 12.800 -0.601
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.282 7.880 -0.598
C5H5N Pyridine 8.896 9.493 -0.598
C2H5CN ethyl cyanide 5.653 6.240 -0.587
CHF2Cl difluorochloromethane 3.855 4.440 -0.585
C4H6O2 2,3-Butanedione 7.616 8.201 -0.584
C4H8O2 Ethyl acetate 8.041 8.620 -0.579
C2H4 Ethylene 3.613 4.188 -0.575
C3H7OH 1-Propanol 6.104 6.670 -0.566
C2H6 Ethane 3.671 4.226 -0.555
CH3OH Methyl alcohol 2.660 3.210 -0.550
HCOOC2H5 Ethyl formate 6.334 6.880 -0.546
CH3COOCH3 methyl acetate 6.271 6.811 -0.540
C3H8O3 1,2,3-Propanetriol 7.321 7.860 -0.539
CH3COOH Acetic acid 4.611 5.149 -0.539
CH3CHCHCH3 2-Butene, (E)- 7.350 7.880 -0.530
CH2CHCH2CH2CH3 1-pentene 9.123 9.650 -0.527
NH3 Ammonia 1.579 2.103 -0.524
H2CO Formaldehyde 2.247 2.770 -0.523
C6H5F Fluorobenzene 9.682 10.200 -0.518
C4H4O Furan 6.715 7.230 -0.515
C3H7ONO Propyl nitrite 7.991 8.500 -0.509
C3H7ONO Propyl nitrite 7.992 8.500 -0.508
C4H8O2 1,4-Dioxane 7.923 8.430 -0.507
CH2CHCH2CH3 1-Butene 7.332 7.830 -0.498
C2H6 Ethane 3.736 4.226 -0.490
H2O Water 1.012 1.501 -0.489
CH2CHCH3 Propene 5.502 5.990 -0.488
CH3COCH3 Acetone 5.786 6.270 -0.483
CH3NH2 methyl amine 3.271 3.754 -0.482
HCN Hydrogen cyanide 2.111 2.593 -0.482
CH2F2 Methane, difluoro- 2.284 2.761 -0.477
CHOCHCHCH3 2-Butenal 8.027 8.500 -0.473
CH3OCHO methyl formate 4.579 5.050 -0.471
N2O Nitrous oxide 2.530 2.998 -0.468
C2H5SC2H5 Diethyl sulfide 10.086 10.549 -0.464
C6H5OH phenol 10.451 10.909 -0.458
NO2 Nitrogen dioxide 2.455 2.910 -0.455
SO2 Sulfur dioxide 3.432 3.882 -0.451
CH3CHOHCH3 Isopropyl alcohol 6.223 6.670 -0.447
CH3NO2 Methane, nitro- 4.358 4.800 -0.441
C4H2 Diacetylene 6.376 6.811 -0.435
CHONH2 formamide 3.646 4.080 -0.434
CHONH2 formamide 3.646 4.080 -0.434
CH4 Methane 2.015 2.448 -0.433
C3H8 Propane 5.500 5.921 -0.422
C4H4O2 2-Oxetanone, 4-methylene- 7.583 8.000 -0.418
HD Deuterium hydride 0.376 0.791 -0.415
CH2CHCHO Acrolein 5.967 6.379 -0.412
H2 Hydrogen diatomic 0.376 0.787 -0.411
D2 Deuterium diatomic 0.376 0.783 -0.407
CH3F Methyl fluoride 2.134 2.540 -0.406
C4H5N Pyrrole 7.537 7.940 -0.403
CH3CN Acetonitrile 3.897 4.280 -0.382
CH3CONH2 Acetamide 5.301 5.670 -0.368
C5H9N Propanenitrile, 2,2-dimethyl- 9.223 9.591 -0.368
HCOOH Formic acid 2.952 3.319 -0.368
C6H5Cl chlorobenzene 11.496 11.861 -0.365
SeF6 Selenium hexafluoride 4.958 5.320 -0.362
CH3NHCH3 Dimethylamine 5.089 5.447 -0.358
BF3 Borane, trifluoro- 2.062 2.420 -0.358
CHF3 Methane, trifluoro- 2.450 2.801 -0.351
CH3CF3 Ethane, 1,1,1-trifluoro- 4.051 4.400 -0.348
C10H8 naphthalene 17.052 17.400 -0.347
O2 Oxygen diatomic 1.219 1.562 -0.342
NF3 Nitrogen trifluoride 2.479 2.810 -0.330
O Oxygen atom 0.474 0.802 -0.328
CO2 Carbon dioxide 2.184 2.507 -0.324
C4H5N (E)-2-Butenenitrile 7.892 8.201 -0.308
SiF4 Silicon tetrafluoride 3.019 3.319 -0.300
C6H4Cl2 1,3-dichlorobenzene 13.429 13.729 -0.300
C3H6O3 1,3,5-Trioxane 6.724 7.020 -0.296
NO Nitric oxide 1.412 1.698 -0.286
C6H6 Benzene 9.674 9.959 -0.286
CH2CCH2 allene 5.408 5.690 -0.282
O2 Oxygen diatomic 1.288 1.562 -0.274
CF4 Carbon tetrafluoride 2.555 2.824 -0.269
C6H5CHCH2 Styrene 14.147 14.409 -0.262
C6H5CH3 toluene 11.599 11.861 -0.262
SF6 Sulfur Hexafluoride 4.252 4.490 -0.238
HF Hydrogen fluoride 0.564 0.800 -0.236
C6H4O2 parabenzoquinone 10.995 11.229 -0.235
CO Carbon monoxide 1.738 1.953 -0.215
FCN Cyanogen fluoride 2.342 2.550 -0.208
C4H4S Thiophene 8.809 9.010 -0.201
C6H5NH2 aniline 11.382 11.581 -0.199
CH3CHO Acetaldehyde 4.096 4.278 -0.182
N2 Nitrogen diatomic 1.530 1.710 -0.180
F2 Fluorine diatomic 0.992 1.160 -0.168
H2+ Hydrogen cation 0.310 0.469 -0.160
N(CH3)3 Trimethylamine 7.004 7.076 -0.072
PF5 Phosphorus pentafluoride 3.583 3.650 -0.067
CH3COCH3 Acetone 6.210 6.270 -0.060
C3H2N2 Malononitrile 5.820 5.790 0.031
C6H5NO2 Nitrobenzene 12.309 12.259 0.050
CO Carbon monoxide 2.016 1.953 0.063
C5H8 Spiropentane 8.221 8.049 0.172
C5H12 Butane, 2-methyl- 8.997 8.770 0.228
C12H10 biphenyl 20.691 19.640 1.051
C10H8 Azulene 18.749 15.520 3.229
MgO magnesium oxide 7.897 1.750 6.147
CaO Calcium monoxide 12.744 2.841 9.903