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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/6-311G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.553    
NaLi lithium sodium 33.456 39.999 -6.544
C60 Buckminsterfullerene 73.161 79.000 -5.838
ClF3 Chlorine trifluoride 2.946 7.483 -4.537
SiH3Cl chlorosilane 4.976 9.113 -4.138
ClF3 Chlorine trifluoride 3.538 7.483 -3.945
PBr3 Phosphorus tribromide 10.906 14.380 -3.474
C16H10 Pyrene 26.557 29.720 -3.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.150 17.886 -2.736
AsCl3 Arsenous trichloride 8.768 11.370 -2.602
CH2Br2 dibromomethane 6.113 8.680 -2.567
CS2 Carbon disulfide 6.229 8.749 -2.520
CSe2 Carbon diselenide 8.772 11.269 -2.497
CCl4 Carbon tetrachloride 7.557 10.002 -2.445
GeCl4 Germanium Tetrachloride 10.060 12.490 -2.431
Cl2CS Thiophosgene 7.158 9.573 -2.415
CCl3CHO trichloroacetaldehyde 8.108 10.500 -2.392
BCl3 Borane, trichloro- 6.325 8.700 -2.375
BBr3 Boron tribromide 9.033 11.351 -2.318
CH2CHCHCH2 1,3-Butadiene 6.648 8.881 -2.233
CH2Cl2 Methylene chloride 4.461 6.659 -2.198
Br2 Bromine diatomic 4.236 6.431 -2.195
CHCl3 Chloroform 5.985 8.129 -2.145
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.265 8.401 -2.136
HCCCl Chloroacetylene 3.953 6.070 -2.117
Cl2 Chlorine diatomic 2.593 4.610 -2.017
P Phosphorus atom 1.716 3.630 -1.914
CH3CHBrCH3 i-propyl bromide 7.688 9.600 -1.912
(CH3)3CC(CH3)3 tetramethylbutane 13.715 15.610 -1.895
CF2Cl2 difluorodichloromethane 4.525 6.370 -1.845
N2O4 Dinitrogen tetroxide 4.665 6.495 -1.830
BrCN Cyanogen bromide 4.002 5.824 -1.821
C10H8 naphthalene 15.586 17.400 -1.814
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.211 8.000 -1.790
C6H5CHO benzaldehyde 11.027 12.800 -1.774
CH3Br methyl bromide 3.847 5.610 -1.763
CF3Br Bromotrifluoromethane 3.922 5.650 -1.728
BeH2 beryllium dihydride 2.629 4.340 -1.711
HBr hydrogen bromide 1.976 3.616 -1.640
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.882 6.499 -1.617
C2H4S Thiirane 5.308 6.910 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.914 6.499 -1.586
C2H6O2S Dimethyl sulfone 6.835 8.401 -1.565
C6H4Cl2 1,3-dichlorobenzene 12.167 13.729 -1.562
CH3SCH3 Dimethyl sulfide 5.988 7.550 -1.562
H2Se Hydrogen selenide 3.232 4.770 -1.538
CF3Cl Methane, chlorotrifluoro- 3.128 4.650 -1.522
C2H5Br Ethyl bromide 5.792 7.280 -1.488
OCS Carbonyl sulfide 3.614 5.090 -1.476
C9H20 Nonane 15.904 17.370 -1.466
CH3CH2CH2Br n-propyl bromide 7.609 9.070 -1.461
C6H15N triethylamine 11.918 13.380 -1.461
CH2ClCH2OH 2-Chloroethanol 5.431 6.880 -1.449
As4 Arsenic tetramer 15.861 17.293 -1.432
C10H22 Decane 17.678 19.100 -1.422
C24H12 Coronene 41.090 42.499 -1.410
CH3CH2SH ethanethiol 5.997 7.380 -1.383
C4H5N Pyrrole 6.592 7.940 -1.348
CH3Cl Methyl chloride 3.090 4.416 -1.326
CH3Cl Methyl chloride 3.090 4.416 -1.326
CH3CH2CH2CN Butanenitrile 7.077 8.400 -1.323
C4H4O Furan 5.919 7.230 -1.311
H2S Hydrogen sulfide 2.330 3.631 -1.301
H2S Hydrogen sulfide 2.330 3.631 -1.301
CH3CH2SH ethanethiol 6.091 7.380 -1.288
CHCCH2CH3 1-Butyne 6.144 7.410 -1.266
C6H6 Benzene 8.714 9.959 -1.246
C6H12 hex-1-ene 10.416 11.650 -1.234
CH2CHCHO Acrolein 5.162 6.379 -1.217
O3 Ozone 1.862 3.079 -1.217
CH3SOCH3 Dimethyl sulfoxide 6.753 7.969 -1.216
C5H10O 3-Pentanone 8.718 9.930 -1.211
CH3CCH propyne 4.349 5.550 -1.201
SF6 Sulfur Hexafluoride 3.290 4.490 -1.200
HCl Hydrogen chloride 1.321 2.515 -1.194
HCl Hydrogen chloride 1.322 2.515 -1.193
C5H8O Cyclopentanone 8.060 9.250 -1.190
CF3CHF2 pentafluoroethane 3.435 4.623 -1.189
C3H4N2 1H-Imidazole 5.914 7.090 -1.176
CH3CH2COOH Propanoic Acid 5.798 6.960 -1.163
NH2CH2CH2CH3 1-Propanamine 6.542 7.700 -1.158
C4H10O Methyl propyl ether 7.718 8.860 -1.142
CH2CO Ketene 3.267 4.400 -1.133
SeF6 Selenium hexafluoride 4.188 5.320 -1.132
CH2CHCH2CH2CH3 1-pentene 8.556 9.650 -1.094
AsH3 Arsine 4.389 5.468 -1.079
Si2H6 disilane 8.340 9.410 -1.070
C3H7OC3H7 di-n-propyl ether 11.150 12.219 -1.069
C3H7ONO Propyl nitrite 7.441 8.500 -1.059
CH2CHCHO Acrolein 5.322 6.379 -1.057
SO2 Sulfur dioxide 2.839 3.882 -1.043
SO2 Sulfur dioxide 2.840 3.882 -1.043
CH3SH Methanethiol 4.150 5.186 -1.036
CH3SH Methanethiol 4.151 5.186 -1.036
C4H2 Diacetylene 5.777 6.811 -1.033
C2H2 Acetylene 2.458 3.487 -1.029
C2H2 Acetylene 2.459 3.487 -1.028
C2N2 Cyanogen 3.989 5.015 -1.026
C4H8O2 Ethyl acetate 7.606 8.620 -1.014
N2H4 Hydrazine 2.450 3.460 -1.010
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.040 8.049 -1.009
NF3 Nitrogen trifluoride 1.808 2.810 -1.001
SO3 Sulfur trioxide 3.306 4.297 -0.991
CH3NO2 Methane, nitro- 3.809 4.800 -0.991
GeF4 Germanium tetrafluoride 3.075 4.050 -0.975
HCOOC2H5 Ethyl formate 5.905 6.880 -0.975
F2SO Thionyl Fluoride 2.953 3.927 -0.974
NO2 Nitrogen dioxide 1.943 2.910 -0.968
NO2 Nitrogen dioxide 1.943 2.910 -0.968
C3H7OC3H7 di-n-propyl ether 11.254 12.219 -0.965
C3H6O3 1,3,5-Trioxane 6.070 7.020 -0.949
C4H10O 1-Butanol 7.625 8.570 -0.944
C3F6 hexafluoropropene 4.898 5.838 -0.940
CH3CH2CHO Propanal 5.413 6.350 -0.936
CH2CHCH2CH3 1-Butene 6.897 7.830 -0.933
C4H10O Ethoxy ethane 7.796 8.730 -0.933
CHONH2 formamide 3.149 4.080 -0.931
CHONH2 formamide 3.149 4.080 -0.931
CH3OCH3 Dimethyl ether 4.238 5.160 -0.922
C2H5CN ethyl cyanide 5.326 6.240 -0.914
C2H4 Ethylene 3.286 4.188 -0.902
C2H4 Ethylene 3.287 4.188 -0.901
PF5 Phosphorus pentafluoride 2.751 3.650 -0.899
CH3CH2OH Ethanol 4.225 5.112 -0.888
CHF3 Methane, trifluoro- 1.919 2.801 -0.882
N2O Nitrous oxide 2.119 2.998 -0.879
N2O Nitrous oxide 2.119 2.998 -0.879
CH2CHCH3 Propene 5.116 5.990 -0.873
CH2CHCH3 Propene 5.118 5.990 -0.872
C2H4O Ethylene oxide 3.567 4.431 -0.864
C3H6 Cyclopropane 4.778 5.640 -0.862
C3H6 Cyclopropane 4.781 5.640 -0.859
CH3CH2CH2CH3 Butane 7.171 8.020 -0.849
CH3COCH3 Acetone 5.428 6.270 -0.841
SiH4 Silane 3.948 4.777 -0.830
SiH4 Silane 3.949 4.777 -0.829
CH2F2 Methane, difluoro- 1.932 2.761 -0.828
HCOOH Formic acid 2.522 3.319 -0.797
HCOOH Formic acid 2.522 3.319 -0.797
C3H7OH 1-Propanol 5.900 6.670 -0.770
HCOOH Formic acid 2.561 3.319 -0.758
CH2CCH2 allene 4.948 5.690 -0.742
H2CO Formaldehyde 2.037 2.770 -0.732
H2CO Formaldehyde 2.038 2.770 -0.732
CH3OH Methyl alcohol 2.487 3.210 -0.722
CH3OH Methyl alcohol 2.487 3.210 -0.722
BF3 Borane, trifluoro- 1.699 2.420 -0.721
HCN Hydrogen cyanide 1.885 2.593 -0.708
HCN Hydrogen cyanide 1.885 2.593 -0.708
NH3 Ammonia 1.401 2.103 -0.702
NH3 Ammonia 1.401 2.103 -0.702
PH3 Phosphine 3.547 4.237 -0.690
PH3 Phosphine 3.548 4.237 -0.689
CH3NH2 methyl amine 3.069 3.754 -0.684
CH3NH2 methyl amine 3.070 3.754 -0.684
O2 Oxygen diatomic 0.889 1.562 -0.673
CH3CN Acetonitrile 3.623 4.280 -0.657
CO2 Carbon dioxide 1.855 2.507 -0.653
CO2 Carbon dioxide 1.855 2.507 -0.653
H2O Water 0.864 1.501 -0.637
H2O Water 0.864 1.501 -0.637
O2 Oxygen diatomic 0.971 1.562 -0.591
NO Nitric oxide 1.107 1.698 -0.591
NO Nitric oxide 1.107 1.698 -0.591
O2 Oxygen diatomic 0.972 1.562 -0.590
CH3F Methyl fluoride 1.966 2.540 -0.574
CH3F Methyl fluoride 1.967 2.540 -0.573
C2H6 Ethane 3.668 4.226 -0.558
F2 Fluorine diatomic 0.651 1.160 -0.510
C2H6 Ethane 3.738 4.226 -0.489
C2H6 Ethane 3.739 4.226 -0.487
C2H6 Ethane 3.739 4.226 -0.487
CH3CHO Acetaldehyde 3.800 4.278 -0.478
C3H8 Propane 5.458 5.921 -0.463
C3H8 Propane 5.459 5.921 -0.463
B2H6 Diborane 4.661 5.115 -0.454
B2H6 Diborane 4.662 5.115 -0.454
CO Carbon monoxide 1.507 1.953 -0.446
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
CH4 Methane 2.028 2.448 -0.420
CH4 Methane 2.029 2.448 -0.419
HF Hydrogen fluoride 0.405 0.800 -0.396
H2 Hydrogen diatomic 0.448 0.787 -0.339
CO Carbon monoxide 1.630 1.953 -0.323
GeH4 Germane 4.577 4.770 -0.193
GeH4 Germane 4.579 4.770 -0.191
H2+ Hydrogen cation 0.332 0.469 -0.138
N2 Nitrogen diatomic 1.952 1.710 0.242
C10H8 Azulene 17.072 15.520 1.552
CaO Calcium monoxide 6.380 2.841 3.539
K Potassium atom 48.007 43.400 4.607