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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/6-311G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.745    
TiCl4 Titanium tetrachloride 9.625 15.001 -5.376
C16H10 Pyrene 24.621 29.720 -5.099
CH3CHClCH2CH3 Butane, 2-chloro- 7.918 12.499 -4.581
C14H10 Anthracene 22.298 26.700 -4.402
PBr3 Phosphorus tribromide 10.212 14.380 -4.168
NaLi lithium sodium 36.289 39.999 -3.710
CHBr3 bromoform 8.178 11.840 -3.662
PCl3 Phosphorus trichloride 7.192 10.634 -3.442
GeCl4 Germanium Tetrachloride 9.103 12.490 -3.388
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.914 11.301 -3.387
SiCl4 Silane, tetrachloro- 7.947 11.269 -3.323
AsCl3 Arsenous trichloride 8.244 11.370 -3.126
CCl3CHO trichloroacetaldehyde 7.445 10.500 -3.056
C5H12O 1-Pentanol 8.557 11.581 -3.024
(CH3)3CC(CH3)3 tetramethylbutane 12.638 15.610 -2.972
BCl3 Borane, trichloro- 5.739 8.700 -2.961
CCl4 Carbon tetrachloride 7.053 10.002 -2.949
CH2ClCHCl2 1,1,2-trichloroethane 7.320 10.260 -2.941
C10H8 naphthalene 14.627 17.400 -2.773
C9H20 Nonane 14.635 17.370 -2.736
CH3CCl3 Ethane, 1,1,1-trichloro- 7.448 10.120 -2.671
CFCl3 Trichloromonofluoromethane 5.591 8.249 -2.658
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.776 8.401 -2.624
C6H5OCH3 Anisole 10.499 13.100 -2.601
C6H15N triethylamine 10.787 13.380 -2.593
CH2CHCHCH2 1,3-Butadiene 6.349 8.881 -2.532
CS2 Carbon disulfide 6.220 8.749 -2.529
CHCl3 Chloroform 5.607 8.129 -2.522
C5H11Cl Pentane, 1-chloro- 9.525 12.000 -2.475
CHClCCl2 Trichloroethylene 7.290 9.751 -2.461
CH2Cl2 Methylene chloride 4.224 6.659 -2.435
CSe2 Carbon diselenide 8.852 11.269 -2.417
CHFCl2 fluorodichloromethane 4.210 6.611 -2.400
CCl2O Phosgene 4.424 6.790 -2.366
C6H5CHCH2 Styrene 12.045 14.409 -2.365
C2H6O2S Dimethyl sulfone 6.056 8.401 -2.344
C6H4Cl2 1,3-dichlorobenzene 11.428 13.729 -2.302
HI Hydrogen iodide 3.167 5.453 -2.286
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.753 8.030 -2.277
C8H18 Octane 13.025 15.239 -2.214
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.938 8.150 -2.212
CF2Cl2 difluorodichloromethane 4.166 6.370 -2.204
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.851 8.000 -2.150
CH3CHCl2 Ethane, 1,1-dichloro- 6.015 8.161 -2.146
CH3I methyl iodide 5.186 7.325 -2.139
C6H5OH phenol 8.801 10.909 -2.109
Br2 Bromine diatomic 4.331 6.431 -2.100
C6H5NH2 aniline 9.501 11.581 -2.080
C3H8O2 Methane, dimethoxy- 5.625 7.700 -2.075
C12H10 biphenyl 17.582 19.640 -2.058
CF3Br Bromotrifluoromethane 3.602 5.650 -2.048
BrCN Cyanogen bromide 3.777 5.824 -2.047
C5H12 Propane, 2,2-dimethyl- 8.194 10.240 -2.046
C3H7OC3H7 di-n-propyl ether 10.176 12.219 -2.043
C6H4O2 parabenzoquinone 9.198 11.229 -2.031
Si2H6 disilane 7.385 9.410 -2.025
C6H5Cl chlorobenzene 9.838 11.861 -2.023
CH2CHCHCH2 1,3-Butadiene 6.861 8.881 -2.020
C5H12O Propane, 1-ethoxy- 8.661 10.680 -2.019
CH2CCl2 Ethene, 1,1-dichloro- 5.832 7.830 -1.998
C6H10O cyclohexanone 9.064 11.061 -1.997
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.023 8.000 -1.977
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.528 6.499 -1.972
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
C3H7OC3H7 di-n-propyl ether 10.253 12.219 -1.966
C6H5F Fluorobenzene 8.236 10.200 -1.964
C7H16 heptane 11.418 13.371 -1.953
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.552 6.499 -1.948
C6H10 1-Hexyne 8.962 10.900 -1.939
C6H12 hex-1-ene 9.725 11.650 -1.925
C5H10O 3-Pentanone 8.009 9.930 -1.921
C3H8O2 Methane, dimethoxy- 5.781 7.700 -1.918
CH3CH2Cl Ethyl chloride 4.679 6.590 -1.911
CH3SCH3 Dimethyl sulfide 5.657 7.550 -1.893
C2H8N2 Ethylenediamine 5.318 7.200 -1.882
C5H5N Pyridine 7.612 9.493 -1.882
C3H7NO dimethylformamide 5.931 7.809 -1.879
C3H7NO dimethylformamide 5.931 7.809 -1.879
SeF6 Selenium hexafluoride 3.446 5.320 -1.873
CH3SOCH3 Dimethyl sulfoxide 6.098 7.969 -1.871
CH3Br methyl bromide 3.739 5.610 -1.871
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.011 9.879 -1.869
C4H10O Methyl propyl ether 6.998 8.860 -1.862
CH2ClCH2OH 2-Chloroethanol 5.021 6.880 -1.859
C3H8O3 1,2,3-Propanetriol 6.006 7.860 -1.853
PF3 Phosphorus trifluoride 2.563 4.414 -1.851
CF3Cl Methane, chlorotrifluoro- 2.834 4.650 -1.816
C5H11N Piperidine 8.506 10.320 -1.814
C6H14 Hexane 9.817 11.630 -1.813
C4H6O2 2,3-Butanedione 6.432 8.201 -1.768
C5H11N Piperidine 8.558 10.320 -1.762
C5H8O Cyclopentanone 7.489 9.250 -1.761
CH3CH(NH2)CH3 2-Propanamine 6.009 7.769 -1.760
C4H8O2 Ethyl acetate 6.861 8.620 -1.759
CH3CH2SH ethanethiol 5.625 7.380 -1.755
C2H4S Thiirane 5.156 6.910 -1.754
C3H7ONO Propyl nitrite 6.746 8.500 -1.754
SF6 Sulfur Hexafluoride 2.748 4.490 -1.742
C5H10 2-Pentene, (E)- 8.111 9.839 -1.729
CH3CH2COOH Propanoic Acid 5.236 6.960 -1.724
C3H7ONO Propyl nitrite 6.781 8.500 -1.719
NH2CH2CH2CH3 1-Propanamine 5.981 7.700 -1.718
C4H5N Pyrrole 6.228 7.940 -1.712
HBr hydrogen bromide 1.906 3.616 -1.710
C4H8O2 1,4-Dioxane 6.722 8.430 -1.708
CH3COCH2CH3 2-Butanone 6.483 8.190 -1.707
CHOCHCHCH3 2-Butenal 6.802 8.500 -1.698
CH3CH2SH ethanethiol 5.687 7.380 -1.693
C4H10O Ethoxy ethane 7.075 8.730 -1.655
C5H12 Pentane 8.226 9.879 -1.654
CHOCH2CH2CH3 Butanal 6.531 8.180 -1.649
C4H4O2 2-Oxetanone, 4-methylene- 6.352 8.000 -1.648
C4H4O Furan 5.582 7.230 -1.647
C6H6 Benzene 8.321 9.959 -1.639
CH3CCCH3 2-Butyne 5.845 7.480 -1.635
H2Se Hydrogen selenide 3.135 4.770 -1.635
OCS Carbonyl sulfide 3.471 5.090 -1.619
C4H10O 2-Butanol, (.+/-.)- 6.952 8.570 -1.618
C3H6O3 1,3,5-Trioxane 5.405 7.020 -1.614
CH2CHCH2CH2CH3 1-pentene 8.048 9.650 -1.602
CH3COOCH3 methyl acetate 5.212 6.811 -1.599
C4H10O 1-Butanol 6.975 8.570 -1.594
CH2FCl fluorochloromethane 2.918 4.509 -1.591
GeF4 Germanium tetrafluoride 2.480 4.050 -1.570
C5H10 Cyclopentane 7.604 9.170 -1.566
CHF2Cl difluorochloromethane 2.884 4.440 -1.556
C6H5CN phenyl cyanide 10.425 11.981 -1.556
C2H6O2 1,2-Ethanediol 4.164 5.710 -1.546
CH2CHCH2CH2CH3 1-pentene 8.119 9.650 -1.531
C4H4S Thiophene 7.480 9.010 -1.529
C4H8O Furan, tetrahydro- 6.357 7.880 -1.524
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.542 8.049 -1.507
C5H9N Propanenitrile, 2,2-dimethyl- 8.102 9.591 -1.489
CH3CCH propyne 4.074 5.550 -1.476
C2H5SC2H5 Diethyl sulfide 9.076 10.549 -1.473
H2S Hydrogen sulfide 2.158 3.631 -1.472
H2S Hydrogen sulfide 2.158 3.631 -1.472
HCOOC2H5 Ethyl formate 5.408 6.880 -1.472
Cl Chlorine atom 0.712 2.180 -1.468
CH3Cl Methyl chloride 2.956 4.416 -1.460
CH3CH2NH2 Ethylamine 4.413 5.870 -1.457
C4H2 Diacetylene 5.358 6.811 -1.452
C4H2 Diacetylene 5.358 6.811 -1.452
CH3COOH Acetic acid 3.712 5.149 -1.437
CH3CONH2 Acetamide 4.255 5.670 -1.415
CH3CH2CH2CH3 Butane 6.606 8.020 -1.414
C4H5N (E)-2-Butenenitrile 6.799 8.201 -1.402
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.481 7.880 -1.399
SiF4 Silicon tetrafluoride 1.931 3.319 -1.388
CH3CH2CHO Propanal 4.965 6.350 -1.385
PF5 Phosphorus pentafluoride 2.276 3.650 -1.374
CH3CH2CH2CH3 Butane 6.648 8.020 -1.371
CH2CHCHO Acrolein 5.008 6.379 -1.371
CH3CH(CH3)CH3 Isobutane 6.643 8.009 -1.367
CH3CH(CH3)CH3 Isobutane 6.643 8.009 -1.367
CH3OCHO methyl formate 3.686 5.050 -1.364
CH3OCH3 Dimethyl ether 3.806 5.160 -1.354
SiH4 Silane 3.435 4.777 -1.343
SiH4 Silane 3.435 4.777 -1.343
CH2CHCH2CH3 1-Butene 6.506 7.830 -1.324
CHONH2 formamide 2.757 4.080 -1.322
CHONH2 formamide 2.757 4.080 -1.322
CH3COCH3 Acetone 4.970 6.270 -1.300
CH3CHCHCH3 2-Butene, (E)- 6.589 7.880 -1.291
CH2CO Ketene 3.117 4.400 -1.283
C2N2 Cyanogen 3.732 5.015 -1.282
C2N2 Cyanogen 3.732 5.015 -1.282
HCl Hydrogen chloride 1.233 2.515 -1.281
HCl Hydrogen chloride 1.233 2.515 -1.281
CH3CH2OH Ethanol 3.845 5.112 -1.268
C3H7OH 1-Propanol 5.403 6.670 -1.267
SO2 Sulfur dioxide 2.623 3.882 -1.260
CH3CHOHCH3 Isopropyl alcohol 5.411 6.670 -1.258
CH3NO2 Methane, nitro- 3.545 4.800 -1.255
N2H4 Hydrazine 2.207 3.460 -1.253
CH3CF3 Ethane, 1,1,1-trifluoro- 3.153 4.400 -1.247
NF3 Nitrogen trifluoride 1.611 2.810 -1.199
C3H5Cl 1-Propene, 3-chloro- 6.204 7.400 -1.197
CF4 Carbon tetrafluoride 1.664 2.824 -1.160
Ar Argon atom 0.513 1.664 -1.151
CH2CHCH3 Propene 4.866 5.990 -1.124
CHF3 Methane, trifluoro- 1.683 2.801 -1.118
HCOOH Formic acid 2.202 3.319 -1.117
C2H4O Ethylene oxide 3.317 4.431 -1.114
C2H2 Acetylene 2.374 3.487 -1.113
C3H6 Cyclopropane 4.542 5.640 -1.098
N(CH3)3 Trimethylamine 5.979 7.076 -1.097
CH3NHCH3 Dimethylamine 4.389 5.447 -1.058
O3 Ozone 2.025 3.079 -1.054
CH2F2 Methane, difluoro- 1.713 2.761 -1.048
NO2 Nitrogen dioxide 1.893 2.910 -1.018
NO2 Nitrogen dioxide 1.893 2.910 -1.018
N2O Nitrous oxide 2.000 2.998 -0.998
N2O Nitrous oxide 2.000 2.998 -0.998
C2H4 Ethylene 3.197 4.188 -0.991
C2H4 Ethylene 3.197 4.188 -0.991
PH3 Phosphine 3.257 4.237 -0.979
PH3 Phosphine 3.257 4.237 -0.979
BF3 Borane, trifluoro- 1.447 2.420 -0.973
CH3OH Methyl alcohol 2.238 3.210 -0.971
CH3OH Methyl alcohol 2.239 3.210 -0.971
CH3NH2 methyl amine 2.799 3.754 -0.955
CH3NH2 methyl amine 2.799 3.754 -0.955
H2CO Formaldehyde 1.863 2.770 -0.907
H2CO Formaldehyde 1.863 2.770 -0.907
CH3CN Acetonitrile 3.387 4.280 -0.893
NH3 Ammonia 1.236 2.103 -0.867
NH3 Ammonia 1.236 2.103 -0.867
C3H2N2 Malononitrile 4.941 5.790 -0.848
C3H8 Propane 5.075 5.921 -0.847
CH2CCH2 allene 4.854 5.690 -0.836
CH3CHO Acetaldehyde 3.459 4.278 -0.819
CO2 Carbon dioxide 1.699 2.507 -0.808
CO2 Carbon dioxide 1.699 2.507 -0.808
C2H6 Ethane 3.434 4.226 -0.792
HCN Hydrogen cyanide 1.810 2.593 -0.783
HCN Hydrogen cyanide 1.810 2.593 -0.783
H2O Water 0.720 1.501 -0.781
CH3F Methyl fluoride 1.783 2.540 -0.757
CH3F Methyl fluoride 1.783 2.540 -0.757
C2H6 Ethane 3.493 4.226 -0.734
FCN Cyanogen fluoride 1.871 2.550 -0.679
O2 Oxygen diatomic 0.907 1.562 -0.655
C5H8 Spiropentane 7.430 8.049 -0.620
NO Nitric oxide 1.085 1.698 -0.613
NO Nitric oxide 1.085 1.698 -0.613
C5H12 Butane, 2-methyl- 8.172 8.770 -0.597
CO Carbon monoxide 1.385 1.953 -0.568
CH4 Methane 1.885 2.448 -0.563
CH4 Methane 1.885 2.448 -0.563
C Carbon atom 1.222 1.760 -0.538
CO Carbon monoxide 1.429 1.953 -0.525
CO Carbon monoxide 1.429 1.953 -0.525
O2 Oxygen diatomic 1.052 1.562 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
O Oxygen atom 0.295 0.802 -0.507
F2 Fluorine diatomic 0.678 1.160 -0.482
F2 Fluorine diatomic 0.678 1.160 -0.482
B Boron atom 2.557 3.030 -0.473
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
HF Hydrogen fluoride 0.333 0.800 -0.467
HF Hydrogen fluoride 0.333 0.800 -0.467
N Nitrogen atom 0.667 1.100 -0.433
F Fluorine atom 0.150 0.557 -0.407
F Fluorine atom 0.150 0.557 -0.407
Ne Neon atom 0.083 0.381 -0.298
Ne Neon atom 0.083 0.381 -0.298
Li Lithium atom 25.138 24.330 0.808
C10H8 Azulene 16.429 15.520 0.909
Be Beryllium atom 6.570 5.600 0.970
Be Beryllium atom 6.570 5.600 0.970
CaO Calcium monoxide 4.427 2.841 1.587
Na Sodium atom 27.991 24.110 3.882
MgO magnesium oxide 10.215 1.750 8.464