National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B2PLYP=FULL/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.932    
NaLi lithium sodium 31.686 39.999 -8.314
N2 Nitrogen diatomic -5.266 1.710 -6.977
SiH3Cl chlorosilane 4.508 9.113 -4.606
C24H12 Coronene 38.332 42.499 -4.167
ClF3 Chlorine trifluoride 3.610 7.483 -3.873
CSe2 Carbon diselenide 7.450 11.269 -3.820
CH2Br2 dibromomethane 4.934 8.680 -3.746
(CH3)3CC(CH3)3 tetramethylbutane 12.255 15.610 -3.354
C10H8 naphthalene 14.210 17.400 -3.189
C10H22 Decane 15.913 19.100 -3.186
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.778 17.886 -3.108
BCl3 Borane, trichloro- 5.619 8.700 -3.081
C9H20 Nonane 14.312 17.370 -3.058
Br2 Bromine diatomic 3.378 6.431 -3.053
CCl4 Carbon tetrachloride 7.217 10.002 -2.785
HCCCl Chloroacetylene 3.339 6.070 -2.730
C6H4Cl2 1,3-dichlorobenzene 11.044 13.729 -2.685
C6H5CHO benzaldehyde 10.146 12.800 -2.655
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.791 8.401 -2.610
CS2 Carbon disulfide 6.223 8.749 -2.526
CH2Cl2 Methylene chloride 4.138 6.659 -2.521
BrCN Cyanogen bromide 3.305 5.824 -2.519
AsCl3 Arsenous trichloride 8.857 11.370 -2.513
CHCl3 Chloroform 5.620 8.129 -2.510
CH3Br methyl bromide 3.165 5.610 -2.445
HBr hydrogen bromide 1.215 3.616 -2.401
C2H5Br Ethyl bromide 4.882 7.280 -2.399
H2Se Hydrogen selenide 2.399 4.770 -2.371
C6H12 hex-1-ene 9.301 11.650 -2.349
CF3Br Bromotrifluoromethane 3.333 5.650 -2.317
C6H6 Benzene 7.852 9.959 -2.108
C4H5N Pyrrole 5.836 7.940 -2.104
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.468 6.499 -2.031
C5H10O 3-Pentanone 7.904 9.930 -2.026
CF2Cl2 difluorodichloromethane 4.351 6.370 -2.019
CHCCH2CH3 1-Butyne 5.391 7.410 -2.019
Cl2 Chlorine diatomic 2.615 4.610 -1.995
CH3CH2CH2CN Butanenitrile 6.442 8.400 -1.958
Si2H6 disilane 7.452 9.410 -1.957
CH3SCH3 Dimethyl sulfide 5.613 7.550 -1.937
C4H4O Furan 5.305 7.230 -1.925
CH2ClCH2OH 2-Chloroethanol 4.955 6.880 -1.925
NH2CH2CH2CH3 1-Propanamine 5.781 7.700 -1.918
C4H2 Diacetylene 4.909 6.811 -1.902
CH3CH2SH ethanethiol 5.506 7.380 -1.874
P Phosphorus atom 1.759 3.630 -1.871
AsH3 Arsine 3.605 5.468 -1.863
CH3CH2SH ethanethiol 5.522 7.380 -1.858
C4H10O Methyl propyl ether 7.019 8.860 -1.841
C5H8O Cyclopentanone 7.413 9.250 -1.837
C2H4S Thiirane 5.076 6.910 -1.834
CH3CCH propyne 3.772 5.550 -1.778
C3H4N2 1H-Imidazole 5.319 7.090 -1.771
CH2CHCH2CH3 1-Butene 6.117 7.830 -1.713
CH2CHCHO Acrolein 4.668 6.379 -1.711
C4H10O 1-Butanol 6.886 8.570 -1.684
CF3Cl Methane, chlorotrifluoro- 2.971 4.650 -1.679
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.399 8.049 -1.651
C4H10O Ethoxy ethane 7.082 8.730 -1.648
CH3CH2COOH Propanoic Acid 5.331 6.960 -1.629
CH3CH2CH2CH3 Butane 6.416 8.020 -1.604
CH3Cl Methyl chloride 2.833 4.416 -1.583
CH3Cl Methyl chloride 2.834 4.416 -1.582
C4H8O2 Ethyl acetate 7.056 8.620 -1.564
CH2CHCHO Acrolein 4.829 6.379 -1.550
H2S Hydrogen sulfide 2.088 3.631 -1.543
H2S Hydrogen sulfide 2.088 3.631 -1.543
HCl Hydrogen chloride 1.016 2.515 -1.498
CH2CHCH3 Propene 4.514 5.990 -1.475
C2H2 Acetylene 2.016 3.487 -1.471
CH3CH2CHO Propanal 4.895 6.350 -1.455
N2H4 Hydrazine 2.008 3.460 -1.452
OCS Carbonyl sulfide 3.661 5.090 -1.430
CF3CHF2 pentafluoroethane 3.204 4.623 -1.420
SiH4 Silane 3.367 4.777 -1.411
SiH4 Silane 3.367 4.777 -1.411
CH2CO Ketene 3.004 4.400 -1.395
C2H5CN ethyl cyanide 4.855 6.240 -1.385
CH3SOCH3 Dimethyl sulfoxide 6.596 7.969 -1.374
CH3COCH3 Acetone 4.906 6.270 -1.364
HCOOC2H5 Ethyl formate 5.519 6.880 -1.361
C3H7OH 1-Propanol 5.316 6.670 -1.354
C2H4 Ethylene 2.853 4.188 -1.335
C3H6 Cyclopropane 4.306 5.640 -1.334
CH3SH Methanethiol 3.869 5.186 -1.317
CH3SH Methanethiol 3.869 5.186 -1.317
C2N2 Cyanogen 3.703 5.015 -1.312
CH3CH2OH Ethanol 3.805 5.112 -1.308
CH2CCH2 allene 4.385 5.690 -1.305
C3H6O3 1,3,5-Trioxane 5.719 7.020 -1.300
CH3OCH3 Dimethyl ether 3.860 5.160 -1.300
As4 Arsenic tetramer 15.999 17.293 -1.294
GeF4 Germanium tetrafluoride 2.765 4.050 -1.285
O3 Ozone 1.801 3.079 -1.278
N2O4 Dinitrogen tetroxide 5.274 6.495 -1.221
C3F6 hexafluoropropene 4.643 5.838 -1.195
CH3NO2 Methane, nitro- 3.632 4.800 -1.167
PH3 Phosphine 3.090 4.237 -1.147
PH3 Phosphine 3.091 4.237 -1.146
GeH4 Germane 3.627 4.770 -1.144
GeH4 Germane 3.629 4.770 -1.141
NH3 Ammonia 1.002 2.103 -1.101
NH3 Ammonia 1.002 2.103 -1.101
SeF6 Selenium hexafluoride 4.226 5.320 -1.094
CH3NH2 methyl amine 2.669 3.754 -1.085
CH3NH2 methyl amine 2.669 3.754 -1.085
NO2 Nitrogen dioxide 1.829 2.910 -1.081
NO2 Nitrogen dioxide 1.833 2.910 -1.077
C2H4O Ethylene oxide 3.358 4.431 -1.072
C2H6O2S Dimethyl sulfone 7.329 8.401 -1.071
C3H8 Propane 4.870 5.921 -1.051
C3H8 Propane 4.871 5.921 -1.051
CHF3 Methane, trifluoro- 1.762 2.801 -1.039
B2H6 Diborane 4.090 5.115 -1.026
B2H6 Diborane 4.090 5.115 -1.026
CH2F2 Methane, difluoro- 1.757 2.761 -1.004
CH3CN Acetonitrile 3.292 4.280 -0.987
HCOOH Formic acid 2.346 3.319 -0.974
HCOOH Formic acid 2.346 3.319 -0.973
CH3OH Methyl alcohol 2.238 3.210 -0.972
CH3OH Methyl alcohol 2.238 3.210 -0.972
H2CO Formaldehyde 1.848 2.770 -0.921
H2CO Formaldehyde 1.850 2.770 -0.920
HCN Hydrogen cyanide 1.675 2.593 -0.918
HCN Hydrogen cyanide 1.676 2.593 -0.918
HCOOH Formic acid 2.404 3.319 -0.915
C2H6 Ethane 3.336 4.226 -0.890
C2H6 Ethane 3.336 4.226 -0.890
NF3 Nitrogen trifluoride 1.936 2.810 -0.874
N2O Nitrous oxide 2.126 2.998 -0.872
N2O Nitrous oxide 2.127 2.998 -0.871
CH3CHO Acetaldehyde 3.420 4.278 -0.858
H2O Water 0.660 1.501 -0.841
H2O Water 0.661 1.501 -0.840
CH3F Methyl fluoride 1.771 2.540 -0.769
CH3F Methyl fluoride 1.772 2.540 -0.767
SO2 Sulfur dioxide 3.165 3.882 -0.718
CH4 Methane 1.789 2.448 -0.659
CH4 Methane 1.790 2.448 -0.658
O2 Oxygen diatomic 0.904 1.562 -0.658
O2 Oxygen diatomic 0.904 1.562 -0.658
CO2 Carbon dioxide 1.859 2.507 -0.649
NO Nitric oxide 1.052 1.698 -0.646
F2 Fluorine diatomic 0.597 1.160 -0.563
CO Carbon monoxide 1.398 1.953 -0.555
HF Hydrogen fluoride 0.286 0.800 -0.514
HF Hydrogen fluoride 0.286 0.800 -0.514
N2 Nitrogen diatomic 1.204 1.710 -0.506
N2 Nitrogen diatomic 1.204 1.710 -0.506
PF5 Phosphorus pentafluoride 3.210 3.650 -0.440
Ne Neon atom 0.035 0.381 -0.346
SF6 Sulfur Hexafluoride 4.396 4.490 -0.094
SO3 Sulfur trioxide 4.443 4.297 0.145
C10H8 Azulene 15.841 15.520 0.321
K Potassium atom 46.325 43.400 2.925
CaO Calcium monoxide 10.210 2.841 7.369