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 HSEh1PBE/aug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 33.559 39.999 -6.441
ClF3 Chlorine trifluoride 4.083 7.483 -3.400
ClF3 Chlorine trifluoride 4.726 7.483 -2.758
SiH3Cl chlorosilane 6.359 9.113 -2.754
BeH2 beryllium dihydride 3.074 4.340 -1.266
CH2CHCHCH2 1,3-Butadiene 7.847 8.881 -1.034
CS2 Carbon disulfide 8.137 8.749 -0.611
HCCCl Chloroacetylene 5.502 6.070 -0.568
N2O4 Dinitrogen tetroxide 5.990 6.495 -0.505
CSe2 Carbon diselenide 10.773 11.269 -0.496
BCl3 Borane, trichloro- 8.211 8.700 -0.489
C2H6O2S Dimethyl sulfone 7.954 8.401 -0.447
O3 Ozone 2.698 3.079 -0.381
CH3CH2CH2CN Butanenitrile 8.040 8.400 -0.360
BrCN Cyanogen bromide 5.486 5.824 -0.338
C2H4S Thiirane 6.588 6.910 -0.322
C5H8O Cyclopentanone 8.960 9.250 -0.289
CH2Cl2 Methylene chloride 6.380 6.659 -0.280
C3H6 Cyclopropane 5.383 5.640 -0.257
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.243 6.499 -0.256
C3H6 Cyclopropane 5.385 5.640 -0.255
AsCl3 Arsenous trichloride 11.121 11.370 -0.249
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.272 6.499 -0.228
NH2CH2CH2CH3 1-Propanamine 7.485 7.700 -0.215
PBr3 Phosphorus tribromide 14.170 14.380 -0.210
CH3SCH3 Dimethyl sulfide 7.340 7.550 -0.210
C2H4O Ethylene oxide 4.221 4.431 -0.209
NO2 Nitrogen dioxide 2.714 2.910 -0.196
NO2 Nitrogen dioxide 2.715 2.910 -0.195
C5H10O 3-Pentanone 9.737 9.930 -0.193
CH2CO Ketene 4.224 4.400 -0.176
CH2CHCHO Acrolein 6.204 6.379 -0.176
CH3CH2COOH Propanoic Acid 6.787 6.960 -0.173
N2O Nitrous oxide 2.827 2.998 -0.170
N2O Nitrous oxide 2.827 2.998 -0.170
C4H10O Methyl propyl ether 8.700 8.860 -0.160
CH3Br methyl bromide 5.453 5.610 -0.157
CH3CH2OH Ethanol 4.977 5.112 -0.135
H2CO Formaldehyde 2.637 2.770 -0.133
H2CO Formaldehyde 2.637 2.770 -0.133
CH2F2 Methane, difluoro- 2.633 2.761 -0.128
CH3OCH3 Dimethyl ether 5.033 5.160 -0.126
CH3CCH propyne 5.425 5.550 -0.125
AsH3 Arsine 5.344 5.468 -0.124
Cl2CS Thiophosgene 9.449 9.573 -0.124
SO2 Sulfur dioxide 3.759 3.882 -0.123
SO2 Sulfur dioxide 3.759 3.882 -0.123
C2N2 Cyanogen 4.894 5.015 -0.120
SeF6 Selenium hexafluoride 5.200 5.320 -0.120
CH3CH2CHO Propanal 6.233 6.350 -0.117
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.284 8.401 -0.116
Cl2 Chlorine diatomic 4.494 4.610 -0.116
CH3CH2CH2CH3 Butane 7.904 8.020 -0.116
CHCCH2CH3 1-Butyne 7.296 7.410 -0.114
H2Se Hydrogen selenide 4.657 4.770 -0.113
C6H5CHO benzaldehyde 12.701 12.800 -0.100
NF3 Nitrogen trifluoride 2.717 2.810 -0.093
HCN Hydrogen cyanide 2.502 2.593 -0.091
HCN Hydrogen cyanide 2.502 2.593 -0.091
B2H6 Diborane 5.026 5.115 -0.089
B2H6 Diborane 5.026 5.115 -0.089
C2H4 Ethylene 4.101 4.188 -0.087
C2H4 Ethylene 4.101 4.188 -0.086
C4H4O Furan 7.145 7.230 -0.085
H2O Water 1.417 1.501 -0.084
H2O Water 1.417 1.501 -0.084
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.966 8.049 -0.083
OCS Carbonyl sulfide 5.008 5.090 -0.082
SO3 Sulfur trioxide 4.219 4.297 -0.078
GeCl4 Germanium Tetrachloride 12.418 12.490 -0.073
O2 Oxygen diatomic 1.493 1.562 -0.069
C2H5CN ethyl cyanide 6.172 6.240 -0.068
BF3 Borane, trifluoro- 2.360 2.420 -0.060
CH2Br2 dibromomethane 8.620 8.680 -0.060
CH3NO2 Methane, nitro- 4.743 4.800 -0.057
CH3Cl Methyl chloride 4.362 4.416 -0.054
CH3Cl Methyl chloride 4.363 4.416 -0.053
CH3OH Methyl alcohol 3.157 3.210 -0.052
CH3OH Methyl alcohol 3.158 3.210 -0.052
CHF3 Methane, trifluoro- 2.750 2.801 -0.051
C2H2 Acetylene 3.437 3.487 -0.050
N2H4 Hydrazine 3.411 3.460 -0.049
C2H2 Acetylene 3.438 3.487 -0.049
HBr hydrogen bromide 3.569 3.616 -0.047
CH3CH2SH ethanethiol 7.339 7.380 -0.041
GeF4 Germanium tetrafluoride 4.013 4.050 -0.037
C6H12 hex-1-ene 11.620 11.650 -0.031
O2 Oxygen diatomic 1.532 1.562 -0.030
O2 Oxygen diatomic 1.532 1.562 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.029
Si2H6 disilane 9.384 9.410 -0.026
CO Carbon monoxide 1.930 1.953 -0.023
CH3SOCH3 Dimethyl sulfoxide 7.948 7.969 -0.022
HCOOH Formic acid 3.301 3.319 -0.019
HCOOH Formic acid 3.302 3.319 -0.017
CH3COCH3 Acetone 6.254 6.270 -0.016
NO Nitric oxide 1.685 1.698 -0.013
NO Nitric oxide 1.685 1.698 -0.013
CO2 Carbon dioxide 2.501 2.507 -0.006
CH3F Methyl fluoride 2.534 2.540 -0.006
CO2 Carbon dioxide 2.502 2.507 -0.006
CH3F Methyl fluoride 2.534 2.540 -0.006
CH2CHCHO Acrolein 6.382 6.379 0.002
CF3Cl Methane, chlorotrifluoro- 4.654 4.650 0.004
NH3 Ammonia 2.109 2.103 0.007
NH3 Ammonia 2.109 2.103 0.007
CH2CHCH3 Propene 5.996 5.990 0.007
CH2CHCH3 Propene 5.998 5.990 0.009
HF Hydrogen fluoride 0.809 0.800 0.009
SiH4 Silane 4.788 4.777 0.010
SiH4 Silane 4.788 4.777 0.011
HCOOC2H5 Ethyl formate 6.892 6.880 0.012
CH2ClCH2OH 2-Chloroethanol 6.894 6.880 0.013
F2SO Thionyl Fluoride 3.950 3.927 0.023
C2H6 Ethane 4.249 4.226 0.023
H2S Hydrogen sulfide 3.655 3.631 0.024
C4H10O 1-Butanol 8.595 8.570 0.025
H2S Hydrogen sulfide 3.656 3.631 0.025
CHONH2 formamide 4.105 4.080 0.026
CHONH2 formamide 4.106 4.080 0.026
F2 Fluorine diatomic 1.189 1.160 0.029
C4H10O Ethoxy ethane 8.760 8.730 0.030
N2 Nitrogen diatomic 1.740 1.710 0.030
N2 Nitrogen diatomic 1.741 1.710 0.030
N2 Nitrogen diatomic 1.741 1.710 0.030
H2 Hydrogen diatomic 0.819 0.787 0.031
CF3CHF2 pentafluoroethane 4.659 4.623 0.036
HCl Hydrogen chloride 2.556 2.515 0.041
CH2CHCH2CH3 1-Butene 7.871 7.830 0.041
C2H6 Ethane 4.268 4.226 0.042
C2H6 Ethane 4.268 4.226 0.042
C2H6 Ethane 4.269 4.226 0.042
HCl Hydrogen chloride 2.558 2.515 0.043
C10H22 Decane 19.145 19.100 0.046
CH4 Methane 2.501 2.448 0.053
CH4 Methane 2.502 2.448 0.054
SF6 Sulfur Hexafluoride 4.544 4.490 0.054
HCOOH Formic acid 3.376 3.319 0.056
CF3Br Bromotrifluoromethane 5.718 5.650 0.067
C4H8O2 Ethyl acetate 8.687 8.620 0.067
C4H5N Pyrrole 8.008 7.940 0.068
C3H7OH 1-Propanol 6.738 6.670 0.068
CH3CN Acetonitrile 4.367 4.280 0.088
C2H5Br Ethyl bromide 7.370 7.280 0.090
CH3NH2 methyl amine 3.844 3.754 0.090
CH3NH2 methyl amine 3.844 3.754 0.090
C3H4N2 1H-Imidazole 7.183 7.090 0.093
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.112 8.000 0.111
As4 Arsenic tetramer 17.423 17.293 0.130
C3H6O3 1,3,5-Trioxane 7.173 7.020 0.153
C3H8 Propane 6.078 5.921 0.157
C3H8 Propane 6.078 5.921 0.157
CF2Cl2 difluorodichloromethane 6.547 6.370 0.177
CF2Cl2 difluorodichloromethane 6.553 6.370 0.182
C6H6 Benzene 10.143 9.959 0.184
Br2 Bromine diatomic 6.629 6.431 0.198
C10H8 naphthalene 17.615 17.400 0.215
CH3CHO Acetaldehyde 4.513 4.278 0.235
PF5 Phosphorus pentafluoride 3.899 3.650 0.249
P Phosphorus atom 3.883 3.630 0.253
CHCl3 Chloroform 8.392 8.129 0.262
CH3SH Methanethiol 5.459 5.186 0.273
CH3SH Methanethiol 5.460 5.186 0.273
CCl4 Carbon tetrachloride 10.343 10.002 0.340
CH2CCH2 allene 6.034 5.690 0.344
PH3 Phosphine 4.582 4.237 0.346
PH3 Phosphine 4.583 4.237 0.346
BBr3 Boron tribromide 11.703 11.351 0.352
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.282 17.886 0.396
CO Carbon monoxide 2.441 1.953 0.488
GeH4 Germane 5.271 4.770 0.501
GeH4 Germane 5.273 4.770 0.503
C4H2 Diacetylene 7.328 6.811 0.518
C3F6 hexafluoropropene 6.390 5.838 0.552
C6H4Cl2 1,3-dichlorobenzene 14.639 13.729 0.910
N2 Nitrogen diatomic 2.905 1.710 1.195
C10H8 Azulene 19.255 15.520 3.735