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Comparison of polarizabilities for HF/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.736    
C16H10 Pyrene 24.536 29.720 -5.184
CH3CHClCH2CH3 Butane, 2-chloro- 7.854 12.499 -4.646
C14H10 Anthracene 22.214 26.700 -4.486
PBr3 Phosphorus tribromide 10.082 14.380 -4.298
GeCl4 Germanium Tetrachloride 8.528 12.490 -3.963
CHBr3 bromoform 8.002 11.840 -3.838
AsCl3 Arsenous trichloride 7.907 11.370 -3.464
PCl3 Phosphorus trichloride 7.177 10.634 -3.456
SiCl4 Silane, tetrachloro- 7.848 11.269 -3.421
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.889 11.301 -3.411
BCl3 Borane, trichloro- 5.454 8.700 -3.246
CSe2 Carbon diselenide 8.028 11.269 -3.242
CCl3CHO trichloroacetaldehyde 7.283 10.500 -3.217
CH2ClCHCl2 1,1,2-trichloroethane 7.168 10.260 -3.092
CCl4 Carbon tetrachloride 6.989 10.002 -3.014
C5H12O 1-Pentanol 8.612 11.581 -2.969
(CH3)3CC(CH3)3 tetramethylbutane 12.678 15.610 -2.932
C10H8 naphthalene 14.549 17.400 -2.851
CH3CCl3 Ethane, 1,1,1-trichloro- 7.283 10.120 -2.836
CS2 Carbon disulfide 5.983 8.749 -2.765
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.673 8.401 -2.728
CFCl3 Trichloromonofluoromethane 5.541 8.249 -2.709
C6H5CHO benzaldehyde 10.170 12.800 -2.630
C6H5OCH3 Anisole 10.473 13.100 -2.627
C9H20 Nonane 14.744 17.370 -2.626
CHClCCl2 Trichloroethylene 7.168 9.751 -2.582
CH2CHCHCH2 1,3-Butadiene 6.310 8.881 -2.571
CHCl3 Chloroform 5.565 8.129 -2.564
C6H15N triethylamine 10.819 13.380 -2.561
C5H11Cl Pentane, 1-chloro- 9.510 12.000 -2.490
C6H4Cl2 1,3-dichlorobenzene 11.273 13.729 -2.456
CCl2O Phosgene 4.352 6.790 -2.438
CH2Cl2 Methylene chloride 4.227 6.659 -2.432
CHFCl2 fluorodichloromethane 4.187 6.611 -2.424
C6H5CHCH2 Styrene 12.003 14.409 -2.407
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.686 8.030 -2.344
C2H6O2S Dimethyl sulfone 6.099 8.401 -2.302
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.863 8.150 -2.288
CF2Cl2 difluorodichloromethane 4.128 6.370 -2.243
CH3CHCl2 Ethane, 1,1-dichloro- 5.922 8.161 -2.238
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.791 8.000 -2.209
C6H5OH phenol 8.727 10.909 -2.182
C6H5NH2 aniline 9.413 11.581 -2.167
C6H4O2 parabenzoquinone 9.065 11.229 -2.164
C12H10 biphenyl 17.493 19.640 -2.148
BrCN Cyanogen bromide 3.685 5.824 -2.139
C6H5NO2 Nitrobenzene 10.121 12.259 -2.139
Br2 Bromine diatomic 4.294 6.431 -2.137
CF3Br Bromotrifluoromethane 3.520 5.650 -2.131
C6H5Cl chlorobenzene 9.733 11.861 -2.128
C8H18 Octane 13.118 15.239 -2.121
CH2CCl2 Ethene, 1,1-dichloro- 5.761 7.830 -2.069
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.932 8.000 -2.069
SeF6 Selenium hexafluoride 3.253 5.320 -2.067
CH2CHCHCH2 1,3-Butadiene 6.825 8.881 -2.056
C6H5F Fluorobenzene 8.161 10.200 -2.039
C5H12 Propane, 2,2-dimethyl- 8.206 10.240 -2.034
C3H8O2 Methane, dimethoxy- 5.695 7.700 -2.005
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.501 6.499 -1.998
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.887 9.879 -1.992
C6H10O cyclohexanone 9.070 11.061 -1.990
C3H7OC3H7 di-n-propyl ether 10.241 12.219 -1.978
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.536 6.499 -1.963
C5H12O Propane, 1-ethoxy- 8.723 10.680 -1.956
C5H5N Pyridine 7.538 9.493 -1.955
CH3CH2Cl Ethyl chloride 4.662 6.590 -1.928
H2Se Hydrogen selenide 2.848 4.770 -1.922
C2H8N2 Ethylenediamine 5.280 7.200 -1.921
C5H10O 3-Pentanone 8.019 9.930 -1.911
C6H10 1-Hexyne 9.000 10.900 -1.901
C6H12 hex-1-ene 9.750 11.650 -1.900
C3H7OC3H7 di-n-propyl ether 10.326 12.219 -1.893
CH3SCH3 Dimethyl sulfide 5.661 7.550 -1.889
CH2ClCH2OH 2-Chloroethanol 4.993 6.880 -1.887
Cl2 Chlorine diatomic 2.728 4.610 -1.882
CH3Br methyl bromide 3.735 5.610 -1.875
C7H16 heptane 11.497 13.371 -1.873
CF3Cl Methane, chlorotrifluoro- 2.797 4.650 -1.853
C3H7NO dimethylformamide 5.960 7.809 -1.850
C5H10O 2-Pentanone 8.084 9.930 -1.846
CH3SOCH3 Dimethyl sulfoxide 6.124 7.969 -1.845
C3H8O3 1,2,3-Propanetriol 6.016 7.860 -1.843
C6H5CH3 toluene 10.021 11.861 -1.840
C3H8O2 Methane, dimethoxy- 5.865 7.700 -1.834
PF3 Phosphorus trifluoride 2.587 4.414 -1.828
C2H4S Thiirane 5.085 6.910 -1.824
C4H6O2 2,3-Butanedione 6.379 8.201 -1.821
CH3CH2SH ethanethiol 5.570 7.380 -1.810
C4H10O Methyl propyl ether 7.061 8.860 -1.799
C5H11N Piperidine 8.527 10.320 -1.793
C4H5N Pyrrole 6.152 7.940 -1.788
CH3CH2SH ethanethiol 5.593 7.380 -1.787
C5H8O Cyclopentanone 7.477 9.250 -1.772
C3H7ONO Propyl nitrite 6.733 8.500 -1.767
C4H8O2 Ethyl acetate 6.860 8.620 -1.760
CH3CH(NH2)CH3 2-Propanamine 6.012 7.769 -1.757
C6H14 Hexane 9.883 11.630 -1.746
CH3CH2COOH Propanoic Acid 5.216 6.960 -1.745
HBr hydrogen bromide 1.883 3.616 -1.733
C5H11N Piperidine 8.587 10.320 -1.732
C3H7ONO Propyl nitrite 6.770 8.500 -1.730
CHOCHCHCH3 2-Butenal 6.779 8.500 -1.721
NH2CH2CH2CH3 1-Propanamine 5.984 7.700 -1.716
C4H4O2 2-Oxetanone, 4-methylene- 6.287 8.000 -1.713
CH3COCH2CH3 2-Butanone 6.479 8.190 -1.711
C4H4O Furan 5.519 7.230 -1.711
C5H10 2-Pentene, (E)- 8.135 9.839 -1.705
C6H6 Benzene 8.260 9.959 -1.699
OCS Carbonyl sulfide 3.402 5.090 -1.688
SF6 Sulfur Hexafluoride 2.812 4.490 -1.678
C4H8O2 1,4-Dioxane 6.765 8.430 -1.666
C6H5CN phenyl cyanide 10.315 11.981 -1.666
C4H4S Thiophene 7.346 9.010 -1.664
CHOCH2CH2CH3 Butanal 6.541 8.180 -1.638
GeF4 Germanium tetrafluoride 2.431 4.050 -1.619
C4H10O Ethoxy ethane 7.127 8.730 -1.602
C3H6O3 1,3,5-Trioxane 5.418 7.020 -1.602
C4H10O 2-Butanol, (.+/-.)- 6.968 8.570 -1.601
C5H12 Pentane 8.280 9.879 -1.599
CH2CHCH2CH2CH3 1-pentene 8.057 9.650 -1.593
CH3COOCH3 methyl acetate 5.234 6.811 -1.577
CH2FCl fluorochloromethane 2.934 4.509 -1.575
CH3CCCH3 2-Butyne 5.907 7.480 -1.573
CHF2Cl difluorochloromethane 2.870 4.440 -1.570
HCOOC2H5 Ethyl formate 5.312 6.880 -1.568
Si2H6 disilane 7.858 9.410 -1.552
C4H10O 1-Butanol 7.019 8.570 -1.551
C5H10 Cyclopentane 7.626 9.170 -1.544
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.529 8.049 -1.520
C2H6O2 1,2-Ethanediol 4.190 5.710 -1.520
CH2CHCH2CH2CH3 1-pentene 8.131 9.650 -1.518
C5H9N Propanenitrile, 2,2-dimethyl- 8.077 9.591 -1.514
C2H5SC2H5 Diethyl sulfide 9.045 10.549 -1.504
C4H8O Furan, tetrahydro- 6.392 7.880 -1.488
CH3COOH Acetic acid 3.681 5.149 -1.469
CH3CCH propyne 4.096 5.550 -1.454
CH3CONH2 Acetamide 4.216 5.670 -1.453
C4H5N (E)-2-Butenenitrile 6.749 8.201 -1.452
H2S Hydrogen sulfide 2.181 3.631 -1.450
CH3CH2NH2 Ethylamine 4.420 5.870 -1.449
C4H2 Diacetylene 5.389 6.811 -1.421
CH3Cl Methyl chloride 3.002 4.416 -1.414
CH2CHCHO Acrolein 4.969 6.379 -1.410
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.483 7.880 -1.397
CH3CH2CHO Propanal 4.965 6.350 -1.385
CH3CH2CH2CH3 Butane 6.652 8.020 -1.367
CH3OCHO methyl formate 3.687 5.050 -1.363
CHONH2 formamide 2.720 4.080 -1.359
C2N2 Cyanogen 3.656 5.015 -1.359
CHONH2 formamide 2.726 4.080 -1.353
Cl Chlorine atom 0.829 2.180 -1.351
CH2CO Ketene 3.049 4.400 -1.351
SO2 Sulfur dioxide 2.542 3.882 -1.341
CH3CH(CH3)CH3 Isobutane 6.670 8.009 -1.339
CH3CH2CH2CH3 Butane 6.690 8.020 -1.329
CH2CHCH2CH3 1-Butene 6.508 7.830 -1.322
CH3COCH3 Acetone 4.951 6.270 -1.319
CH3NO2 Methane, nitro- 3.485 4.800 -1.315
CH3OCH3 Dimethyl ether 3.866 5.160 -1.293
CH3CF3 Ethane, 1,1,1-trifluoro- 3.122 4.400 -1.278
N2H4 Hydrazine 2.182 3.460 -1.278
CH3CHCHCH3 2-Butene, (E)- 6.604 7.880 -1.277
C3H5Cl 1-Propene, 3-chloro- 6.143 7.400 -1.257
PF5 Phosphorus pentafluoride 2.395 3.650 -1.255
HCl Hydrogen chloride 1.260 2.515 -1.255
CH3CH2OH Ethanol 3.873 5.112 -1.239
CH3CHOHCH3 Isopropyl alcohol 5.435 6.670 -1.234
C3H7OH 1-Propanol 5.437 6.670 -1.233
NF3 Nitrogen trifluoride 1.577 2.810 -1.233
SiF4 Silicon tetrafluoride 2.114 3.319 -1.205
CF4 Carbon tetrafluoride 1.620 2.824 -1.205
O3 Ozone 1.931 3.079 -1.148
HCOOH Formic acid 2.178 3.319 -1.142
CHF3 Methane, trifluoro- 1.663 2.801 -1.137
CH2CHCH3 Propene 4.861 5.990 -1.129
C2H2 Acetylene 2.362 3.487 -1.125
C3H6 Cyclopropane 4.526 5.640 -1.114
C2H4O Ethylene oxide 3.320 4.431 -1.111
NO2 Nitrogen dioxide 1.824 2.910 -1.087
Ar Argon atom 0.578 1.664 -1.086
N2O Nitrous oxide 1.937 2.998 -1.061
N(CH3)3 Trimethylamine 6.031 7.076 -1.045
CH2F2 Methane, difluoro- 1.723 2.761 -1.037
CH3NHCH3 Dimethylamine 4.428 5.447 -1.019
SiH4 Silane 3.767 4.777 -1.010
C2H4 Ethylene 3.183 4.188 -1.005
BF3 Borane, trifluoro- 1.435 2.420 -0.985
CH3NH2 methyl amine 2.815 3.754 -0.938
CH3OH Methyl alcohol 2.272 3.210 -0.938
CH3CN Acetonitrile 3.371 4.280 -0.909
H2CO Formaldehyde 1.866 2.770 -0.903
C3H2N2 Malononitrile 4.889 5.790 -0.901
CH2CCH2 allene 4.814 5.690 -0.876
PH3 Phosphine 3.365 4.237 -0.872
NH3 Ammonia 1.231 2.103 -0.872
CO2 Carbon dioxide 1.657 2.507 -0.850
CH3CHO Acetaldehyde 3.449 4.278 -0.829
C3H8 Propane 5.111 5.921 -0.811
HCN Hydrogen cyanide 1.788 2.593 -0.805
H2O Water 0.727 1.501 -0.774
C2H6 Ethane 3.477 4.226 -0.749
CH3F Methyl fluoride 1.817 2.540 -0.723
FCN Cyanogen fluoride 1.829 2.550 -0.721
O2 Oxygen diatomic 0.864 1.562 -0.698
C2H6 Ethane 3.531 4.226 -0.696
NO Nitric oxide 1.040 1.698 -0.658
C5H8 Spiropentane 7.391 8.049 -0.658
CO Carbon monoxide 1.348 1.953 -0.605
CO Carbon monoxide 1.375 1.953 -0.578
H Hydrogen atom 0.093 0.667 -0.574
O2 Oxygen diatomic 0.998 1.562 -0.563
C5H12 Butane, 2-methyl- 8.213 8.770 -0.556
B Boron atom 2.498 3.030 -0.532
O Oxygen atom 0.276 0.802 -0.526
CH4 Methane 1.928 2.448 -0.520
N2 Nitrogen diatomic 1.197 1.710 -0.513
F2 Fluorine diatomic 0.667 1.160 -0.493
HF Hydrogen fluoride 0.344 0.800 -0.456
F Fluorine atom 0.136 0.557 -0.421
HD Deuterium hydride 0.438 0.791 -0.353
H2 Hydrogen diatomic 0.438 0.787 -0.350
D2 Deuterium diatomic 0.438 0.783 -0.346
Ne Neon atom 0.072 0.381 -0.309
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.327 0.469 -0.143
C10H8 Azulene 16.311 15.520 0.791
Be Beryllium atom 6.531 5.600 0.931
MgO magnesium oxide 10.475 1.750 8.725