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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for HF/cc-pVDZ

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
NaLi lithium sodium 36.079 39.999 -3.921
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
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
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
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
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
C2N2 Cyanogen 3.656 5.015 -1.359
CHONH2 formamide 2.726 4.080 -1.353
CHONH2 formamide 2.726 4.080 -1.353
Cl Chlorine atom 0.829 2.180 -1.351
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
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
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
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
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
SiH4 Silane 3.767 4.777 -1.010
C2H4 Ethylene 3.183 4.188 -1.005
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
CH3NH2 methyl amine 2.815 3.754 -0.938
CH3OH Methyl alcohol 2.272 3.210 -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
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
PH3 Phosphine 3.365 4.237 -0.872
NH3 Ammonia 1.231 2.103 -0.872
NH3 Ammonia 1.231 2.103 -0.872
CO2 Carbon dioxide 1.657 2.507 -0.850
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
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
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
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
C Carbon atom 1.172 1.760 -0.588
CO Carbon monoxide 1.375 1.953 -0.578
CO Carbon monoxide 1.375 1.953 -0.578
H Hydrogen atom 0.093 0.667 -0.574
H Hydrogen atom 0.093 0.667 -0.574
O2 Oxygen diatomic 0.998 1.562 -0.563
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
CH4 Methane 1.928 2.448 -0.520
N2 Nitrogen diatomic 1.197 1.710 -0.513
N2 Nitrogen diatomic 1.197 1.710 -0.513
N2 Nitrogen diatomic 1.197 1.710 -0.513
F2 Fluorine diatomic 0.667 1.160 -0.493
F2 Fluorine diatomic 0.667 1.160 -0.493
N Nitrogen atom 0.631 1.100 -0.469
HF Hydrogen fluoride 0.344 0.800 -0.456
HF Hydrogen fluoride 0.344 0.800 -0.456
F Fluorine atom 0.136 0.557 -0.421
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
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
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
H2+ Hydrogen cation 0.327 0.469 -0.143
Li Lithium atom 24.891 24.330 0.561
C10H8 Azulene 16.311 15.520 0.791
Be Beryllium atom 6.531 5.600 0.931
Be Beryllium atom 6.531 5.600 0.931
Mg Magnesium atom 11.857 10.600 1.257
Na Sodium atom 27.750 24.110 3.640
MgO magnesium oxide 10.475 1.750 8.725