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 TPSSh/3-21G

species name calculated experimental difference
C4H8O2 Butanoic acid 6.674    
C60 Buckminsterfullerene 66.027 79.000 -12.973
SiH3Cl chlorosilane 4.347 9.113 -4.767
ClF3 Chlorine trifluoride 2.958 7.483 -4.526
ClF3 Chlorine trifluoride 3.291 7.483 -4.192
CSe2 Carbon diselenide 7.083 11.269 -4.186
NaLi lithium sodium 35.880 39.999 -4.120
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.010 17.886 -3.876
CH2Br2 dibromomethane 4.827 8.680 -3.853
(CH3)3CC(CH3)3 tetramethylbutane 11.978 15.610 -3.632
C10H8 naphthalene 13.769 17.400 -3.631
Xe Xenon atom 0.522 4.005 -3.483
C10H22 Decane 15.736 19.100 -3.364
BCl3 Borane, trichloro- 5.399 8.700 -3.301
Br2 Bromine diatomic 3.135 6.431 -3.296
C9H20 Nonane 14.137 17.370 -3.233
C6H5CHO benzaldehyde 9.680 12.800 -3.121
CS2 Carbon disulfide 5.689 8.749 -3.060
C6H4Cl2 1,3-dichlorobenzene 10.698 13.729 -3.031
HCCCl Chloroacetylene 3.193 6.070 -2.877
CCl4 Carbon tetrachloride 7.174 10.002 -2.829
AsCl3 Arsenous trichloride 8.572 11.370 -2.798
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.617 8.401 -2.784
BrCN Cyanogen bromide 3.100 5.824 -2.723
CH2Cl2 Methylene chloride 4.050 6.659 -2.610
CH3Br methyl bromide 3.026 5.610 -2.584
C2H5Br Ethyl bromide 4.703 7.280 -2.577
CHCl3 Chloroform 5.560 8.129 -2.569
CF3Br Bromotrifluoromethane 3.113 5.650 -2.537
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.476 8.000 -2.525
C6H12 hex-1-ene 9.138 11.650 -2.512
HBr hydrogen bromide 1.160 3.616 -2.455
C6H6 Benzene 7.506 9.959 -2.453
H2Se Hydrogen selenide 2.348 4.770 -2.422
C4H5N Pyrrole 5.530 7.940 -2.410
C5H10O 3-Pentanone 7.684 9.930 -2.246
C4H4O Furan 5.030 7.230 -2.200
N2O4 Dinitrogen tetroxide 4.309 6.495 -2.186
CH3CH2CH2CN Butanenitrile 6.243 8.400 -2.157
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.352 6.499 -2.148
CHCCH2CH3 1-Butyne 5.263 7.410 -2.147
Cl2 Chlorine diatomic 2.466 4.610 -2.144
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.358 6.499 -2.142
CH3SCH3 Dimethyl sulfide 5.422 7.550 -2.128
CF2Cl2 difluorodichloromethane 4.252 6.370 -2.118
C3H4N2 1H-Imidazole 5.002 7.090 -2.088
CH3CH2SH ethanethiol 5.296 7.380 -2.084
CH3CH2SH ethanethiol 5.307 7.380 -2.073
Si2H6 disilane 7.339 9.410 -2.071
BeH2 beryllium dihydride 2.276 4.340 -2.065
C2H4S Thiirane 4.860 6.910 -2.050
C5H8O Cyclopentanone 7.207 9.250 -2.043
CH2ClCH2OH 2-Chloroethanol 4.844 6.880 -2.036
NH2CH2CH2CH3 1-Propanamine 5.664 7.700 -2.036
C4H2 Diacetylene 4.801 6.811 -2.010
C4H10O Methyl propyl ether 6.880 8.860 -1.980
CH2CHCHO Acrolein 4.419 6.379 -1.960
AsH3 Arsine 3.515 5.468 -1.953
P Phosphorus atom 1.686 3.630 -1.944
N2 Nitrogen diatomic -0.188 1.710 -1.898
CH3CCH propyne 3.662 5.550 -1.888
CH2CHCH2CH3 1-Butene 5.961 7.830 -1.869
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.181 8.049 -1.868
OCS Carbonyl sulfide 3.225 5.090 -1.865
CF3Cl Methane, chlorotrifluoro- 2.796 4.650 -1.854
SeF6 Selenium hexafluoride 3.475 5.320 -1.845
CH2CHCHO Acrolein 4.566 6.379 -1.814
C4H8O2 Ethyl acetate 6.817 8.620 -1.803
C4H10O Ethoxy ethane 6.953 8.730 -1.777
CH3CH2CH2CH3 Butane 6.274 8.020 -1.746
CH2CO Ketene 2.705 4.400 -1.695
H2S Hydrogen sulfide 1.942 3.631 -1.688
H2S Hydrogen sulfide 1.945 3.631 -1.685
CF3CHF2 pentafluoroethane 2.940 4.623 -1.684
CH3Cl Methyl chloride 2.737 4.416 -1.679
CH3Cl Methyl chloride 2.739 4.416 -1.677
CH3CH2CHO Propanal 4.700 6.350 -1.650
HCOOC2H5 Ethyl formate 5.256 6.880 -1.624
GeF4 Germanium tetrafluoride 2.433 4.050 -1.617
CH2CHCH3 Propene 4.378 5.990 -1.611
C2H2 Acetylene 1.892 3.487 -1.595
C2N2 Cyanogen 3.439 5.015 -1.576
HCl Hydrogen chloride 0.939 2.515 -1.576
C3F6 hexafluoropropene 4.265 5.838 -1.573
C2H5CN ethyl cyanide 4.668 6.240 -1.572
CH3COCH3 Acetone 4.724 6.270 -1.546
C3H6O3 1,3,5-Trioxane 5.479 7.020 -1.541
CH3SOCH3 Dimethyl sulfoxide 6.432 7.969 -1.537
CH2CCH2 allene 4.188 5.690 -1.502
SiH4 Silane 3.280 4.777 -1.497
SiH4 Silane 3.282 4.777 -1.496
CH3SH Methanethiol 3.694 5.186 -1.492
CH3SH Methanethiol 3.697 5.186 -1.489
C2H6O2S Dimethyl sulfone 6.918 8.401 -1.482
C3H6 Cyclopropane 4.167 5.640 -1.473
C3H7OH 1-Propanol 5.208 6.670 -1.462
C2H4 Ethylene 2.729 4.188 -1.459
N2H4 Hydrazine 2.014 3.460 -1.446
CH3NO2 Methane, nitro- 3.372 4.800 -1.428
O3 Ozone 1.663 3.079 -1.416
CH3OCH3 Dimethyl ether 3.746 5.160 -1.414
CH3CH2OH Ethanol 3.728 5.112 -1.385
NO2 Nitrogen dioxide 1.640 2.910 -1.270
NO2 Nitrogen dioxide 1.640 2.910 -1.270
GeH4 Germane 3.516 4.770 -1.254
GeH4 Germane 3.518 4.770 -1.252
N2O Nitrous oxide 1.770 2.998 -1.228
N2O Nitrous oxide 1.770 2.998 -1.227
C2H4O Ethylene oxide 3.205 4.431 -1.226
PH3 Phosphine 3.012 4.237 -1.225
As4 Arsenic tetramer 16.071 17.293 -1.222
PH3 Phosphine 3.016 4.237 -1.221
CHF3 Methane, trifluoro- 1.584 2.801 -1.217
SO2 Sulfur dioxide 2.680 3.882 -1.202
HCOOH Formic acid 2.121 3.319 -1.198
HCOOH Formic acid 2.121 3.319 -1.198
C3H8 Propane 4.748 5.921 -1.173
C3H8 Propane 4.749 5.921 -1.173
CH3CN Acetonitrile 3.127 4.280 -1.152
HCOOH Formic acid 2.178 3.319 -1.142
CH3NH2 methyl amine 2.619 3.754 -1.135
CH3NH2 methyl amine 2.619 3.754 -1.134
CH2F2 Methane, difluoro- 1.661 2.761 -1.100
SF6 Sulfur Hexafluoride 3.395 4.490 -1.095
NH3 Ammonia 1.010 2.103 -1.093
NH3 Ammonia 1.010 2.103 -1.092
B2H6 Diborane 4.043 5.115 -1.073
B2H6 Diborane 4.045 5.115 -1.070
NF3 Nitrogen trifluoride 1.742 2.810 -1.068
PF5 Phosphorus pentafluoride 2.590 3.650 -1.060
HCN Hydrogen cyanide 1.535 2.593 -1.059
HCN Hydrogen cyanide 1.535 2.593 -1.058
H2CO Formaldehyde 1.721 2.770 -1.049
CH3OH Methyl alcohol 2.182 3.210 -1.027
CH3OH Methyl alcohol 2.183 3.210 -1.027
CH3CHO Acetaldehyde 3.266 4.278 -1.012
C2H6 Ethane 3.248 4.226 -0.979
C2H6 Ethane 3.248 4.226 -0.978
CO2 Carbon dioxide 1.557 2.507 -0.950
H2O Water 0.638 1.501 -0.863
H2O Water 0.638 1.501 -0.863
CH3F Methyl fluoride 1.718 2.540 -0.822
CH3F Methyl fluoride 1.718 2.540 -0.822
NO Nitric oxide 0.891 1.698 -0.807
SO3 Sulfur trioxide 3.531 4.297 -0.767
O2 Oxygen diatomic 0.802 1.562 -0.760
O2 Oxygen diatomic 0.802 1.562 -0.760
CH4 Methane 1.732 2.448 -0.716
CH4 Methane 1.733 2.448 -0.715
CO Carbon monoxide 1.258 1.953 -0.695
N2 Nitrogen diatomic 1.031 1.710 -0.679
N2 Nitrogen diatomic 1.031 1.710 -0.679
F2 Fluorine diatomic 0.484 1.160 -0.676
HF Hydrogen fluoride 0.262 0.800 -0.538
Ne Neon atom 0.018 0.381 -0.363
C10H8 Azulene 15.173 15.520 -0.347
K Potassium atom 55.038 43.400 11.638
CaO Calcium monoxide 15.746 2.841 12.905