National Institute of Standards and Technology
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 B3PW91/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.444    
NaLi lithium sodium 34.177 39.999 -5.823
Li Lithium atom 21.468 24.330 -2.862
TiCl4 Titanium tetrachloride 12.903 15.001 -2.097
CSe2 Carbon diselenide 9.206 11.269 -2.063
C5H12O 1-Pentanol 9.602 11.581 -1.979
PBr3 Phosphorus tribromide 12.406 14.380 -1.974
AsCl3 Arsenous trichloride 9.546 11.370 -1.824
GeCl4 Germanium Tetrachloride 10.731 12.490 -1.760
CHBr3 bromoform 10.224 11.840 -1.616
(CH3)3CC(CH3)3 tetramethylbutane 14.050 15.610 -1.560
CH2ClCHCl2 1,1,2-trichloroethane 8.747 10.260 -1.514
Cl2 Chlorine diatomic 3.108 4.610 -1.502
CH2CHCHCH2 1,3-Butadiene 7.397 8.881 -1.484
C5H11Cl Pentane, 1-chloro- 10.678 12.000 -1.322
H2Se Hydrogen selenide 3.472 4.770 -1.298
C9H20 Nonane 16.091 17.370 -1.279
CHFCl2 fluorodichloromethane 5.381 6.611 -1.229
CCl3CHO trichloroacetaldehyde 9.279 10.500 -1.221
Br2 Bromine diatomic 5.264 6.431 -1.167
CH3Br methyl bromide 4.444 5.610 -1.166
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.854 8.000 -1.146
Cl Chlorine atom 1.038 2.180 -1.142
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.363 6.499 -1.137
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.280 8.401 -1.120
BrCN Cyanogen bromide 4.714 5.824 -1.110
HBr hydrogen bromide 2.523 3.616 -1.093
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.410 6.499 -1.090
SiH4 Silane 3.694 4.777 -1.083
H2S Hydrogen sulfide 2.580 3.631 -1.051
C6H15N triethylamine 12.353 13.380 -1.027
C6H12 hex-1-ene 10.635 11.650 -1.016
C16H10 Pyrene 28.731 29.720 -0.989
HCl Hydrogen chloride 1.541 2.515 -0.974
CH2ClCH2OH 2-Chloroethanol 5.913 6.880 -0.967
C5H12O Propane, 1-ethoxy- 9.735 10.680 -0.945
CH3CH2SH ethanethiol 6.449 7.380 -0.930
C8H18 Octane 14.309 15.239 -0.930
C3H8O2 Methane, dimethoxy- 6.797 7.700 -0.902
Ar Argon atom 0.763 1.664 -0.902
C6H14 Hexane 10.763 11.630 -0.867
CH2FCl fluorochloromethane 3.647 4.509 -0.862
NH2CH2CH2CH3 1-Propanamine 6.846 7.700 -0.853
C7H16 heptane 12.531 13.371 -0.839
C5H10O 3-Pentanone 9.091 9.930 -0.839
CH3CH2CH2CH3 Butane 7.206 8.020 -0.814
C3H8O2 Methane, dimethoxy- 6.891 7.700 -0.808
PH3 Phosphine 3.435 4.237 -0.801
C6H10O cyclohexanone 10.266 11.061 -0.794
C3H7OC3H7 di-n-propyl ether 11.432 12.219 -0.787
C2H8N2 Ethylenediamine 6.446 7.200 -0.754
C3H7OC3H7 di-n-propyl ether 11.466 12.219 -0.754
CH3COCH2CH3 2-Butanone 7.442 8.190 -0.748
C6H12 hex-1-ene 10.905 11.650 -0.745
C5H8O Cyclopentanone 8.507 9.250 -0.742
C5H10O 2-Pentanone 9.196 9.930 -0.734
C6H10 1-Hexyne 10.174 10.900 -0.727
C4H10O 1-Butanol 7.849 8.570 -0.720
C6H5OCH3 Anisole 12.385 13.100 -0.715
C5H11N Piperidine 9.616 10.320 -0.704
CH3CH(CH3)CH3 Isobutane 7.306 8.009 -0.704
CH3CH2COOH Propanoic Acid 6.280 6.960 -0.681
C3H7NO dimethylformamide 7.132 7.809 -0.677
C3H7NO dimethylformamide 7.132 7.809 -0.677
CH2CHCH2CH2CH3 1-pentene 8.992 9.650 -0.658
CF3Br Bromotrifluoromethane 4.993 5.650 -0.657
H Hydrogen atom 0.039 0.667 -0.627
H Hydrogen atom 0.039 0.667 -0.627
C5H5N Pyridine 8.890 9.493 -0.604
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.448 8.049 -0.601
C14H10 Anthracene 26.100 26.700 -0.600
C2N2 Cyanogen 4.415 5.015 -0.599
C6H5CHO benzaldehyde 12.213 12.800 -0.587
C2H4 Ethylene 3.604 4.188 -0.584
CHF2Cl difluorochloromethane 3.868 4.440 -0.571
C4H6O2 2,3-Butanedione 7.637 8.201 -0.564
C3H7OH 1-Propanol 6.112 6.670 -0.558
C4H8O2 Ethyl acetate 8.069 8.620 -0.551
C2H6 Ethane 3.677 4.226 -0.550
CH3OH Methyl alcohol 2.668 3.210 -0.542
CH2CHCH2CH2CH3 1-pentene 9.119 9.650 -0.531
NH3 Ammonia 1.580 2.103 -0.523
C6H5F Fluorobenzene 9.679 10.200 -0.521
C3H8O3 1,2,3-Propanetriol 7.339 7.860 -0.521
CH2CHCH2CH3 1-Butene 7.325 7.830 -0.505
C4H8O2 1,4-Dioxane 7.938 8.430 -0.493
HCN Hydrogen cyanide 2.101 2.593 -0.492
H2O Water 1.014 1.501 -0.487
CH3NH2 methyl amine 3.278 3.754 -0.475
CH3NH2 methyl amine 3.278 3.754 -0.475
CH3COCH3 Acetone 5.797 6.270 -0.473
C3H7ONO Propyl nitrite 8.033 8.500 -0.467
N2O Nitrous oxide 2.533 2.998 -0.464
C Carbon atom 1.302 1.760 -0.458
NO2 Nitrogen dioxide 2.457 2.910 -0.454
C4H2 Diacetylene 6.376 6.811 -0.435
C4H2 Diacetylene 6.376 6.811 -0.435
CH4 Methane 2.018 2.448 -0.430
CH3NO2 Methane, nitro- 4.370 4.800 -0.430
B Boron atom 2.600 3.030 -0.430
CHONH2 formamide 3.653 4.080 -0.427
CHONH2 formamide 3.653 4.080 -0.427
C6H5OH phenol 10.485 10.909 -0.424
HD Deuterium hydride 0.377 0.791 -0.414
H2 Hydrogen diatomic 0.377 0.787 -0.411
CH2CHCHO Acrolein 5.970 6.379 -0.409
D2 Deuterium diatomic 0.377 0.783 -0.406
C3H7ONO Propyl nitrite 8.094 8.500 -0.405
C4H4O2 2-Oxetanone, 4-methylene- 7.598 8.000 -0.402
CH3F Methyl fluoride 2.138 2.540 -0.401
C6H5Cl chlorobenzene 11.496 11.861 -0.365
C5H9N Propanenitrile, 2,2-dimethyl- 9.230 9.591 -0.361
C10H8 naphthalene 17.053 17.400 -0.346
N Nitrogen atom 0.757 1.100 -0.343
O2 Oxygen diatomic 1.220 1.562 -0.342
O Oxygen atom 0.473 0.802 -0.329
CO2 Carbon dioxide 2.189 2.507 -0.318
SeF6 Selenium hexafluoride 5.016 5.320 -0.303
C6H6 Benzene 9.661 9.959 -0.298
GeF4 Germanium tetrafluoride 3.756 4.050 -0.293
NO Nitric oxide 1.413 1.698 -0.286
C6H4Cl2 1,3-dichlorobenzene 13.449 13.729 -0.280
O2 Oxygen diatomic 1.285 1.562 -0.277
C3H6O3 1,3,5-Trioxane 6.745 7.020 -0.274
C6H5CH3 toluene 11.588 11.861 -0.273
HF Hydrogen fluoride 0.564 0.800 -0.236
C6H5CHCH2 Styrene 14.179 14.409 -0.230
C6H4O2 parabenzoquinone 11.006 11.229 -0.224
F Fluorine atom 0.340 0.557 -0.217
F Fluorine atom 0.340 0.557 -0.217
CO Carbon monoxide 1.739 1.953 -0.214
FCN Cyanogen fluoride 2.348 2.550 -0.202
C6H5NH2 aniline 11.379 11.581 -0.202
SF6 Sulfur Hexafluoride 4.296 4.490 -0.194
N2 Nitrogen diatomic 1.531 1.710 -0.179
N2 Nitrogen diatomic 1.531 1.710 -0.179
CH3CHO Acetaldehyde 4.100 4.278 -0.178
F2 Fluorine diatomic 0.992 1.160 -0.169
C3H5Cl 1-Propene, 3-chloro- 7.239 7.400 -0.162
H2+ Hydrogen cation 0.310 0.469 -0.160
H2+ Hydrogen cation 0.310 0.469 -0.160
He Helium atom 0.058 0.208 -0.151
Ne Neon atom 0.264 0.381 -0.117
Ne Neon atom 0.264 0.381 -0.117
PF5 Phosphorus pentafluoride 3.608 3.650 -0.042
C3H2N2 Malononitrile 5.831 5.790 0.041
C6H5NO2 Nitrobenzene 12.341 12.259 0.082
CO Carbon monoxide 2.035 1.953 0.082
Na Sodium atom 24.259 24.110 0.149
C6H5CN phenyl cyanide 12.253 11.981 0.272
Be Beryllium atom 6.337 5.600 0.737
Be Beryllium atom 6.337 5.600 0.737
C12H10 biphenyl 20.666 19.640 1.026
C10H8 Azulene 18.724 15.520 3.204
CaO Calcium monoxide 12.842 2.841 10.002