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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for HF/6-31G(2df,p)

species name calculated experimental difference
C4H8O2 Butanoic acid 6.914    
NaLi lithium sodium 34.347 39.999 -5.652
C24H12 Coronene 36.847 42.499 -5.652
C16H10 Pyrene 24.288 29.720 -5.432
CH3CHClCH2CH3 Butane, 2-chloro- 7.974 12.499 -4.525
TiCl4 Titanium tetrachloride 10.986 15.001 -4.014
CH2ClCH2CH3 Propane, 1-chloro- 6.426 10.000 -3.573
CH2ClCH2CH3 Propane, 1-chloro- 6.495 10.000 -3.505
C6H5Br bromobenzene 11.208 14.700 -3.492
(CH3)3CC(CH3)3 tetramethylbutane 12.279 15.610 -3.331
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.058 11.301 -3.243
C10H22 Decane 15.908 19.100 -3.191
C2F6 hexafluoroethane 3.635 6.819 -3.184
C5H12O 1-Pentanol 8.492 11.581 -3.089
C9H20 Nonane 14.321 17.370 -3.049
C10H8 naphthalene 14.424 17.400 -2.975
C10H8 naphthalene 14.424 17.400 -2.975
C6H15N triethylamine 10.531 13.380 -2.848
CH2CHCHCH2 1,3-Butadiene 6.221 8.881 -2.660
C6H5OCH3 Anisole 10.461 13.100 -2.638
GeCl4 Germanium Tetrachloride 9.957 12.490 -2.534
C6H5CHCH2 Styrene 11.882 14.409 -2.527
C8H18 Octane 12.740 15.239 -2.500
PCl3 Phosphorus trichloride 8.174 10.634 -2.459
PBr3 Phosphorus tribromide 11.938 14.380 -2.442
BCl3 Borane, trichloro- 6.329 8.700 -2.371
C5H11Cl Pentane, 1-chloro- 9.635 12.000 -2.365
SiCl4 Silane, tetrachloro- 8.922 11.269 -2.347
C5H12 Propane, 2,2-dimethyl- 7.907 10.240 -2.332
AsCl3 Arsenous trichloride 9.047 11.370 -2.324
CCl3CHO trichloroacetaldehyde 8.205 10.500 -2.296
C12H10 biphenyl 17.352 19.640 -2.288
C2H6O2S Dimethyl sulfone 6.141 8.401 -2.260
C7H16 heptane 11.163 13.371 -2.208
CH2ClCHCl2 1,1,2-trichloroethane 8.055 10.260 -2.206
C6H5NH2 aniline 9.402 11.581 -2.179
C3H7OC3H7 di-n-propyl ether 10.047 12.219 -2.172
CH2CHCHCH2 1,3-Butadiene 6.716 8.881 -2.164
C6H12 Cyclohexane 8.853 11.000 -2.146
C6H5OH phenol 8.769 10.909 -2.140
C6H12 hex-1-ene 9.512 11.650 -2.138
C5H12O Propane, 1-ethoxy- 8.579 10.680 -2.100
C3H7OC3H7 di-n-propyl ether 10.133 12.219 -2.086
C6H12 Cyclohexane 8.915 11.000 -2.084
C6H10 1-Hexyne 8.832 10.900 -2.068
CH3CCl3 Ethane, 1,1,1-trichloro- 8.068 10.120 -2.052
C6H14 Hexane 9.594 11.630 -2.036
Si2H6 disilane 7.380 9.410 -2.030
CH3CHBrCH3 i-propyl bromide 7.595 9.600 -2.005
CHBr3 bromoform 9.841 11.840 -1.999
C6H4O2 parabenzoquinone 9.234 11.229 -1.995
BeH2 beryllium dihydride 2.347 4.340 -1.993
BeH2 beryllium dihydride 2.347 4.340 -1.993
C5H11N Piperidine 8.341 10.320 -1.979
HCCCl Chloroacetylene 4.103 6.070 -1.967
C5H10O 3-Pentanone 7.966 9.930 -1.964
C6H5CH3 toluene 9.920 11.861 -1.941
C5H5N Pyridine 7.558 9.493 -1.936
C5H11N Piperidine 8.387 10.320 -1.933
C5H10O 2-Pentanone 8.004 9.930 -1.925
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.964 9.879 -1.915
CS2 Carbon disulfide 6.835 8.749 -1.914
C2H8N2 Ethylenediamine 5.297 7.200 -1.904
C5H10 2-Pentene, (E)- 7.953 9.839 -1.886
C3H8O2 Methane, dimethoxy- 5.814 7.700 -1.886
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.518 8.401 -1.883
C6H5NO2 Nitrobenzene 10.379 12.259 -1.881
CH3CH(NH2)CH3 2-Propanamine 5.894 7.769 -1.876
CCl4 Carbon tetrachloride 8.139 10.002 -1.864
C6H4Cl2 1,3-dichlorobenzene 11.869 13.729 -1.860
C6H5Cl chlorobenzene 10.004 11.861 -1.857
C5H12 Pentane 8.034 9.879 -1.845
CH3CH2CH2CN Butanenitrile 6.562 8.400 -1.838
C5H8O Cyclopentanone 7.423 9.250 -1.827
CH3SOCH3 Dimethyl sulfoxide 6.146 7.969 -1.823
C4H5N Pyrrole 6.129 7.940 -1.811
C4H5N Pyrrole 6.129 7.940 -1.811
NH2CH2CH2CH3 1-Propanamine 5.893 7.700 -1.807
CSe2 Carbon diselenide 9.475 11.269 -1.794
CH2CHCH2CH2CH3 1-pentene 7.861 9.650 -1.789
C5H10 Cyclopentane 7.405 9.170 -1.765
C5H10 Cyclopentane 7.405 9.170 -1.765
C3H7NO dimethylformamide 6.045 7.809 -1.764
C3H7NO dimethylformamide 6.045 7.809 -1.764
C6H6 Benzene 8.201 9.959 -1.758
CH2Cl2 Methylene chloride 4.903 6.659 -1.756
C3H8O2 Methane, dimethoxy- 5.951 7.700 -1.749
CH3COCH2CH3 2-Butanone 6.457 8.190 -1.733
CHCCH2CH3 1-Butyne 5.678 7.410 -1.732
CH2CHCH2CH2CH3 1-pentene 7.939 9.650 -1.711
CH3SCH3 Dimethyl sulfide 5.847 7.550 -1.703
C4H10O Ethoxy ethane 7.034 8.730 -1.695
CHOCHCHCH3 2-Butenal 6.807 8.500 -1.693
C3H4N2 1H-Pyrazole 5.538 7.230 -1.692
CH3CHCl2 Ethane, 1,1-dichloro- 6.475 8.161 -1.685
C4H10O 2-Butanol, (.+/-.)- 6.884 8.570 -1.685
C4H6O2 2,3-Butanedione 6.519 8.201 -1.681
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.353 8.030 -1.677
C4H8O2 Ethyl acetate 6.946 8.620 -1.674
C4H4O Furan 5.556 7.230 -1.674
CHOCH2CH2CH3 Butanal 6.509 8.180 -1.671
CCl2O Phosgene 5.123 6.790 -1.667
CH3CH2Cl Ethyl chloride 4.925 6.590 -1.665
CH2CHCl Ethene, chloro- 4.755 6.410 -1.655
CFCl3 Trichloromonofluoromethane 6.607 8.249 -1.643
C3H8O3 1,2,3-Propanetriol 6.224 7.860 -1.635
C3H7ONO Propyl nitrite 6.865 8.500 -1.635
C4H8O2 1,4-Dioxane 6.802 8.430 -1.629
C4H10O 1-Butanol 6.943 8.570 -1.627
CHCl3 Chloroform 6.505 8.129 -1.624
CHClCCl2 Trichloroethylene 8.129 9.751 -1.622
CH3CH2COOH Propanoic Acid 5.342 6.960 -1.618
CHFCl2 fluorodichloromethane 4.997 6.611 -1.613
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.390 8.000 -1.610
CH3CH2SH ethanethiol 5.773 7.380 -1.606
CH3CH2SH ethanethiol 5.773 7.380 -1.606
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.545 8.150 -1.606
C6H5CN phenyl cyanide 10.377 11.981 -1.603
CH3CH2SH ethanethiol 5.778 7.380 -1.602
SeF6 Selenium hexafluoride 3.720 5.320 -1.600
C3H7ONO Propyl nitrite 6.904 8.500 -1.596
CH3CCCH3 2-Butyne 5.886 7.480 -1.595
C3H4N2 1H-Imidazole 5.497 7.090 -1.593
C3H4N2 1H-Imidazole 5.497 7.090 -1.593
C5H9N Propanenitrile, 2,2-dimethyl- 8.001 9.591 -1.589
C4H4O2 2-Oxetanone, 4-methylene- 6.431 8.000 -1.569
CH3CH2CH2CH3 Butane 6.453 8.020 -1.567
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.935 6.499 -1.564
C2H4S Thiirane 5.346 6.910 -1.564
CH3CH(CH3)CH3 Isobutane 6.448 8.009 -1.561
CH3CH(CH3)CH3 Isobutane 6.448 8.009 -1.561
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.958 6.499 -1.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.515 8.049 -1.535
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.347 7.880 -1.533
CH3CH2CH2CH3 Butane 6.490 8.020 -1.529
CH2ClCH2OH 2-Chloroethanol 5.378 6.880 -1.502
CH2Br2 dibromomethane 7.184 8.680 -1.496
CH3CH2NH2 Ethylamine 4.377 5.870 -1.492
CH2CHCH2CH3 1-Butene 6.365 7.830 -1.465
C2H5SC2H5 Diethyl sulfide 9.084 10.549 -1.465
CH2CCl2 Ethene, 1,1-dichloro- 6.365 7.830 -1.465
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.542 8.000 -1.458
CH3CCH propyne 4.093 5.550 -1.457
C4H2 Diacetylene 5.366 6.811 -1.445
C4H2 Diacetylene 5.366 6.811 -1.445
CH3COOCH3 methyl acetate 5.380 6.811 -1.431
C4H4S Thiophene 7.592 9.010 -1.417
PF3 Phosphorus trifluoride 3.000 4.414 -1.415
CH3CH2CH2Br n-propyl bromide 7.661 9.070 -1.409
C4H5N (E)-2-Butenenitrile 6.793 8.201 -1.408
CH3CHCHCH3 2-Butene, (E)- 6.474 7.880 -1.407
C3H6O3 1,3,5-Trioxane 5.641 7.020 -1.378
C2H6O2 1,2-Ethanediol 4.333 5.710 -1.377
CH3CH2CHO Propanal 4.978 6.350 -1.371
CH2CHCHO Acrolein 5.039 6.379 -1.341
CH3CONH2 Acetamide 4.350 5.670 -1.319
CF2Cl2 difluorodichloromethane 5.053 6.370 -1.317
BrCN Cyanogen bromide 4.512 5.824 -1.311
CH3COCH3 Acetone 4.964 6.270 -1.305
CH3COOH Acetic acid 3.855 5.149 -1.294
CH3CHOHCH3 Isopropyl alcohol 5.390 6.670 -1.280
SiH4 Silane 3.512 4.777 -1.265
SiH4 Silane 3.512 4.777 -1.265
C3H7OH 1-Propanol 5.408 6.670 -1.262
CH3OCH3 Dimethyl ether 3.900 5.160 -1.260
CH2CO Ketene 3.172 4.400 -1.228
CH3CH2OH Ethanol 3.900 5.112 -1.212
CH2CHCH3 Propene 4.781 5.990 -1.208
C3H6 Cyclopropane 4.446 5.640 -1.194
Cl2 Chlorine diatomic 3.429 4.610 -1.181
Cl2 Chlorine diatomic 3.429 4.610 -1.181
CHONH2 formamide 2.902 4.080 -1.178
CHONH2 formamide 2.902 4.080 -1.177
CHONH2 formamide 2.902 4.080 -1.177
CHONH2 formamide 2.902 4.080 -1.177
CH3OCHO methyl formate 3.874 5.050 -1.176
N(CH3)3 Trimethylamine 5.922 7.076 -1.154
C2N2 Cyanogen 3.864 5.015 -1.151
C2N2 Cyanogen 3.864 5.015 -1.151
N2H4 Hydrazine 2.313 3.460 -1.147
N2H4 Hydrazine 2.313 3.460 -1.147
GeF4 Germanium tetrafluoride 2.923 4.050 -1.127
P Phosphorus atom 2.510 3.630 -1.120
CF3Cl Methane, chlorotrifluoro- 3.530 4.650 -1.120
SF6 Sulfur Hexafluoride 3.373 4.490 -1.117
OCS Carbonyl sulfide 3.975 5.090 -1.115
CH3Br methyl bromide 4.516 5.610 -1.094
C2H2 Acetylene 2.394 3.487 -1.093
H2S Hydrogen sulfide 2.550 3.631 -1.080
H2S Hydrogen sulfide 2.550 3.631 -1.080
CF3Br Bromotrifluoromethane 4.577 5.650 -1.074
CH2FCl fluorochloromethane 3.438 4.509 -1.071
CH3NO2 Methane, nitro- 3.741 4.800 -1.059
CH3Cl Methyl chloride 3.358 4.416 -1.058
SO2 Sulfur dioxide 2.835 3.882 -1.047
CH3NHCH3 Dimethylamine 4.400 5.447 -1.047
C2H4O Ethylene oxide 3.386 4.431 -1.044
C2H4 Ethylene 3.161 4.188 -1.027
C2H4 Ethylene 3.161 4.188 -1.027
C3H5Cl 1-Propene, 3-chloro- 6.421 7.400 -0.979
C3H8 Propane 4.960 5.921 -0.962
C3H8 Propane 4.960 5.921 -0.962
CHF2Cl difluorochloromethane 3.499 4.440 -0.941
HCOOH Formic acid 2.389 3.319 -0.930
CH3CF3 Ethane, 1,1,1-trifluoro- 3.479 4.400 -0.921
C6F6 hexafluorobenzene 8.669 9.580 -0.911
CH3NH2 methyl amine 2.853 3.754 -0.900
CH3NH2 methyl amine 2.853 3.754 -0.900
CH2CCH2 allene 4.801 5.690 -0.889
PH3 Phosphine 3.367 4.237 -0.870
PH3 Phosphine 3.367 4.237 -0.870
B3N3H6 borazine 7.135 8.000 -0.866
CH3OH Methyl alcohol 2.370 3.210 -0.839
CH3OH Methyl alcohol 2.370 3.210 -0.839
SiF4 Silicon tetrafluoride 2.481 3.319 -0.839
C5H8 Spiropentane 7.215 8.049 -0.834
HCl Hydrogen chloride 1.689 2.515 -0.826
HCl Hydrogen chloride 1.689 2.515 -0.826
O3 Ozone 2.255 3.079 -0.825
O3 Ozone 2.255 3.079 -0.825
CH3CN Acetonitrile 3.461 4.280 -0.818
C2H6 Ethane 3.412 4.226 -0.815
C5H12 Butane, 2-methyl- 7.956 8.770 -0.814
NF3 Nitrogen trifluoride 2.013 2.810 -0.797
NO2 Nitrogen dioxide 2.124 2.910 -0.786
NO2 Nitrogen dioxide 2.124 2.910 -0.786
NO2 Nitrogen dioxide 2.124 2.910 -0.786
N2O Nitrous oxide 2.214 2.998 -0.784
N2O Nitrous oxide 2.214 2.998 -0.784
NH3 Ammonia 1.319 2.103 -0.784
NH3 Ammonia 1.319 2.103 -0.784
C2H6 Ethane 3.445 4.226 -0.781
C2H6 Ethane 3.445 4.226 -0.781
H2CO Formaldehyde 1.990 2.770 -0.780
H2CO Formaldehyde 1.990 2.770 -0.780
CH3CHO Acetaldehyde 3.504 4.278 -0.774
PF5 Phosphorus pentafluoride 2.877 3.650 -0.773
CH2F2 Methane, difluoro- 2.010 2.761 -0.751
CHF3 Methane, trifluoro- 2.058 2.801 -0.743
HBr hydrogen bromide 2.881 3.616 -0.734
CF4 Carbon tetrafluoride 2.113 2.824 -0.712
C3H2N2 Malononitrile 5.079 5.790 -0.711
HCN Hydrogen cyanide 1.885 2.593 -0.708
HCN Hydrogen cyanide 1.885 2.593 -0.708
Br2 Bromine diatomic 5.723 6.431 -0.708
BF3 Borane, trifluoro- 1.724 2.420 -0.696
H2O Water 0.870 1.501 -0.631
CO2 Carbon dioxide 1.913 2.507 -0.594
CO2 Carbon dioxide 1.913 2.507 -0.594
CH3F Methyl fluoride 1.968 2.540 -0.572
CH3F Methyl fluoride 1.968 2.540 -0.572
CH4 Methane 1.918 2.448 -0.530
CH4 Methane 1.919 2.448 -0.529
FCN Cyanogen fluoride 2.051 2.550 -0.499
FCN Cyanogen fluoride 2.051 2.550 -0.499
CO Carbon monoxide 1.484 1.953 -0.469
CO Carbon monoxide 1.484 1.953 -0.469
CO Carbon monoxide 1.511 1.953 -0.442
NO Nitric oxide 1.257 1.698 -0.441
NO Nitric oxide 1.257 1.698 -0.441
NO Nitric oxide 1.257 1.698 -0.441
O2 Oxygen diatomic 1.131 1.562 -0.430
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
N2 Nitrogen diatomic 1.369 1.710 -0.341
N2 Nitrogen diatomic 1.369 1.710 -0.341
N2 Nitrogen diatomic 1.369 1.710 -0.341
O2 Oxygen diatomic 1.245 1.562 -0.317
O2 Oxygen diatomic 1.245 1.562 -0.317
HF Hydrogen fluoride 0.527 0.800 -0.273
HF Hydrogen fluoride 0.527 0.800 -0.273
F2 Fluorine diatomic 0.956 1.160 -0.204
F2 Fluorine diatomic 0.956 1.160 -0.204
H2+ Hydrogen cation 0.303 0.469 -0.166
H2+ Hydrogen cation 0.303 0.469 -0.166
C10H8 Azulene 16.137 15.520 0.617
CaO Calcium monoxide 9.139 2.841 6.298
MgO magnesium oxide 9.682 1.750 7.932