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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 BLYP/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 8.740    
NaLi lithium sodium 31.596 39.999 -8.403
NaLi lithium sodium 31.596 39.999 -8.403
Li Lithium atom 20.141 24.330 -4.189
Li Lithium atom 20.141 24.330 -4.189
SiH3Cl chlorosilane 5.325 9.113 -3.788
ClF3 Chlorine trifluoride 4.339 7.483 -3.144
Na Sodium atom 21.043 24.110 -3.066
ClF3 Chlorine trifluoride 4.840 7.483 -2.643
CH2ClCH2CH3 Propane, 1-chloro- 7.550 10.000 -2.450
CH2ClCH2CH3 Propane, 1-chloro- 7.620 10.000 -2.380
CSe2 Carbon diselenide 9.561 11.269 -1.708
CS2 Carbon disulfide 7.155 8.749 -1.594
P Phosphorus atom 2.234 3.630 -1.396
BCl3 Borane, trichloro- 7.326 8.700 -1.374
HCCCl Chloroacetylene 4.756 6.070 -1.314
Cl2 Chlorine diatomic 3.364 4.610 -1.246
C6H5Br bromobenzene 13.568 14.700 -1.132
AsH3 Arsine 4.350 5.468 -1.118
AsH3 Arsine 4.350 5.468 -1.118
H2Se Hydrogen selenide 3.657 4.770 -1.114
H2Se Hydrogen selenide 3.657 4.770 -1.114
CH2Cl2 Methylene chloride 5.552 6.659 -1.107
Cl Chlorine atom 1.122 2.180 -1.058
Cl Chlorine atom 1.122 2.180 -1.058
TiCl4 Titanium tetrachloride 13.967 15.001 -1.034
CH2CHCHCH2 1,3-Butadiene 7.894 8.881 -0.987
Si2H6 disilane 8.452 9.410 -0.958
HBr hydrogen bromide 2.664 3.616 -0.952
HBr hydrogen bromide 2.664 3.616 -0.952
SiH4 Silane 3.827 4.777 -0.950
SiH4 Silane 3.827 4.777 -0.950
AsCl3 Arsenous trichloride 10.458 11.370 -0.912
H2S Hydrogen sulfide 2.738 3.631 -0.892
H2S Hydrogen sulfide 2.738 3.631 -0.892
CH3Br methyl bromide 4.750 5.610 -0.860
CH3Br methyl bromide 4.750 5.610 -0.860
HCl Hydrogen chloride 1.658 2.515 -0.857
HCl Hydrogen chloride 1.658 2.515 -0.857
Br2 Bromine diatomic 5.587 6.431 -0.844
Br2 Bromine diatomic 5.587 6.431 -0.844
Ar Argon atom 0.822 1.664 -0.842
Cl2CS Thiophosgene 8.740 9.573 -0.833
C2H3Br vinyl bromide 6.765 7.590 -0.825
CH3Cl Methyl chloride 3.605 4.416 -0.810
CH3Cl Methyl chloride 3.606 4.416 -0.810
BrCN Cyanogen bromide 5.029 5.824 -0.794
BrCN Cyanogen bromide 5.029 5.824 -0.794
CH2Br2 dibromomethane 7.926 8.680 -0.754
CH2Br2 dibromomethane 7.926 8.680 -0.754
C2H4S Thiirane 6.156 6.910 -0.754
PBr3 Phosphorus tribromide 13.652 14.380 -0.728
CHFCl2 fluorodichloromethane 5.906 6.611 -0.705
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.799 6.499 -0.701
OCS Carbonyl sulfide 4.390 5.090 -0.700
CH3SCH3 Dimethyl sulfide 6.857 7.550 -0.694
CH2ClCHCl2 1,1,2-trichloroethane 9.595 10.260 -0.665
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.836 6.499 -0.663
CHBr3 bromoform 11.182 11.840 -0.658
PH3 Phosphine 3.583 4.237 -0.654
PH3 Phosphine 3.583 4.237 -0.653
H Hydrogen atom 0.040 0.667 -0.627
H Hydrogen atom 0.040 0.667 -0.627
(CH3)3CC(CH3)3 tetramethylbutane 14.990 15.610 -0.620
GeCl4 Germanium Tetrachloride 11.872 12.490 -0.618
CH3CH2SH ethanethiol 6.794 7.380 -0.586
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.418 8.000 -0.583
CH3CHBrCH3 i-propyl bromide 9.021 9.600 -0.579
CH2FCl fluorochloromethane 3.953 4.509 -0.556
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 17.343 17.886 -0.543
CH3CCH propyne 5.028 5.550 -0.522
C2H2 Acetylene 2.993 3.487 -0.494
CH2ClCH2OH 2-Chloroethanol 6.386 6.880 -0.494
C6H12 Cyclohexane 10.518 11.000 -0.482
CH3CH2CH2CN Butanenitrile 7.926 8.400 -0.474
CHCl3 Chloroform 7.656 8.129 -0.473
O3 Ozone 2.632 3.079 -0.447
CH3CH2SH ethanethiol 6.934 7.380 -0.446
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.968 8.401 -0.433
B2H6 Diborane 4.684 5.115 -0.431
B2H6 Diborane 4.684 5.115 -0.431
CH2CO Ketene 3.973 4.400 -0.426
C Carbon atom 1.343 1.760 -0.417
C Carbon atom 1.343 1.760 -0.417
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
D2 Deuterium diatomic 0.374 0.783 -0.409
CH3SH Methanethiol 4.786 5.186 -0.401
CH3SH Methanethiol 4.786 5.186 -0.400
CH3CH2OH Ethanol 4.717 5.112 -0.396
CH3OCH3 Dimethyl ether 4.771 5.160 -0.389
C2H4 Ethylene 3.801 4.188 -0.387
C2H4 Ethylene 3.802 4.188 -0.386
H2O Water 1.117 1.501 -0.384
H2O Water 1.117 1.501 -0.384
H2CO Formaldehyde 2.391 2.770 -0.378
H2CO Formaldehyde 2.391 2.770 -0.378
CH3CH2CH2CH3 Butane 7.643 8.020 -0.377
C3H6 Cyclopropane 5.264 5.640 -0.376
NH3 Ammonia 1.728 2.103 -0.375
NH3 Ammonia 1.728 2.103 -0.375
C2H4O Ethylene oxide 4.061 4.431 -0.370
CHCCH2CH3 1-Butyne 7.048 7.410 -0.362
N2H4 Hydrazine 3.100 3.460 -0.360
CH3OH Methyl alcohol 2.850 3.210 -0.360
CH3OH Methyl alcohol 2.850 3.210 -0.360
C2H6 Ethane 3.867 4.226 -0.359
HCN Hydrogen cyanide 2.241 2.593 -0.352
C4H10O Methyl propyl ether 8.507 8.860 -0.352
CH4 Methane 2.098 2.448 -0.350
CH4 Methane 2.099 2.448 -0.349
HCN Hydrogen cyanide 2.246 2.593 -0.347
NH2CH2CH2CH3 1-Propanamine 7.354 7.700 -0.346
C2H5Br Ethyl bromide 6.938 7.280 -0.343
C2H5Br Ethyl bromide 6.938 7.280 -0.343
C5H10 Cyclopentane 8.833 9.170 -0.337
CH3CH2CH2CH3 Butane 7.689 8.020 -0.331
B Boron atom 2.699 3.030 -0.331
BBr3 Boron tribromide 11.021 11.351 -0.330
N Nitrogen atom 0.771 1.100 -0.329
N2O Nitrous oxide 2.679 2.998 -0.319
C2N2 Cyanogen 4.711 5.015 -0.303
N2O Nitrous oxide 2.695 2.998 -0.303
CCl4 Carbon tetrachloride 9.702 10.002 -0.301
O Oxygen atom 0.503 0.802 -0.299
CF2Cl2 difluorodichloromethane 6.072 6.370 -0.298
C2H6 Ethane 3.931 4.226 -0.295
C2H6 Ethane 3.932 4.226 -0.294
NO2 Nitrogen dioxide 2.625 2.910 -0.285
NO2 Nitrogen dioxide 2.625 2.910 -0.285
CH2F2 Methane, difluoro- 2.481 2.761 -0.279
CH3F Methyl fluoride 2.265 2.540 -0.275
CH3F Methyl fluoride 2.265 2.540 -0.275
CF3Cl Methane, chlorotrifluoro- 4.376 4.650 -0.274
GeH4 Germane 4.503 4.770 -0.267
GeH4 Germane 4.506 4.770 -0.265
C3H8O2 Methane, dimethoxy- 7.445 7.700 -0.255
CH3NH2 methyl amine 3.504 3.754 -0.249
CH3NH2 methyl amine 3.504 3.754 -0.249
CH3NH2 methyl amine 3.504 3.754 -0.249
CCl3CHO trichloroacetaldehyde 10.260 10.500 -0.240
CH3CH(CH3)CH3 Isobutane 7.775 8.009 -0.234
C9H20 Nonane 17.137 17.370 -0.233
C2H5CN ethyl cyanide 6.020 6.240 -0.220
O2 Oxygen diatomic 1.357 1.562 -0.205
CHF2Cl difluorochloromethane 4.235 4.440 -0.205
O2 Oxygen diatomic 1.357 1.562 -0.204
C5H10O 3-Pentanone 9.729 9.930 -0.200
CH2CHCHO Acrolein 6.184 6.379 -0.195
F Fluorine atom 0.362 0.557 -0.195
F Fluorine atom 0.362 0.557 -0.195
CF3Br Bromotrifluoromethane 5.456 5.650 -0.194
CF3Br Bromotrifluoromethane 5.456 5.650 -0.194
C2H8N2 Ethylenediamine 7.007 7.200 -0.193
CH3COCH2CH3 2-Butanone 7.998 8.190 -0.192
NO Nitric oxide 1.509 1.698 -0.189
NO Nitric oxide 1.509 1.698 -0.189
CH3CH2CHO Propanal 6.162 6.350 -0.188
As4 Arsenic tetramer 17.107 17.293 -0.186
C4H10O 1-Butanol 8.384 8.570 -0.185
HF Hydrogen fluoride 0.615 0.800 -0.185
CH3CH2COOH Propanoic Acid 6.784 6.960 -0.176
CH2CHCH3 Propene 5.818 5.990 -0.172
CO2 Carbon dioxide 2.341 2.507 -0.167
CO2 Carbon dioxide 2.341 2.507 -0.166
He Helium atom 0.057 0.208 -0.151
H2+ Hydrogen cation 0.318 0.469 -0.151
H2+ Hydrogen cation 0.318 0.469 -0.151
SO2 Sulfur dioxide 3.735 3.882 -0.148
C4H10O Ethoxy ethane 8.582 8.730 -0.147
CH3CN Acetonitrile 4.135 4.280 -0.145
C3H7OH 1-Propanol 6.525 6.670 -0.144
CH3CH2CH2Br n-propyl bromide 8.926 9.070 -0.144
C3H7NO dimethylformamide 7.669 7.809 -0.140
C3H7NO dimethylformamide 7.669 7.809 -0.140
C5H8O Cyclopentanone 9.120 9.250 -0.129
C3H7OH 1-Propanol 6.542 6.670 -0.127
C2H6O2S Dimethyl sulfone 8.283 8.401 -0.118
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.943 8.049 -0.107
Ne Neon atom 0.280 0.381 -0.101
Ne Neon atom 0.280 0.381 -0.101
CO Carbon monoxide 1.856 1.953 -0.098
F2 Fluorine diatomic 1.064 1.160 -0.097
C3H8 Propane 5.825 5.921 -0.096
C3H8 Propane 5.826 5.921 -0.096
CHF3 Methane, trifluoro- 2.707 2.801 -0.094
N2 Nitrogen diatomic 1.623 1.710 -0.087
N2 Nitrogen diatomic 1.623 1.710 -0.087
N2 Nitrogen diatomic 1.623 1.710 -0.087
CH3NO2 Methane, nitro- 4.718 4.800 -0.082
CH3NO2 Methane, nitro- 4.718 4.800 -0.082
CH2CHCH2CH2CH3 1-pentene 9.570 9.650 -0.080
HCOOH Formic acid 3.244 3.319 -0.075
HCOOH Formic acid 3.246 3.319 -0.073
C6H10O cyclohexanone 11.001 11.061 -0.060
C2H5F fluoroethane 4.105 4.164 -0.059
C10H22 Decane 19.044 19.100 -0.055
CHONH2 formamide 4.029 4.080 -0.050
CHONH2 formamide 4.029 4.080 -0.050
C4H4O Furan 7.182 7.230 -0.048
C7H16 heptane 13.334 13.371 -0.037
C6H12 hex-1-ene 11.619 11.650 -0.032
CH2CHCH2CH3 1-Butene 7.799 7.830 -0.031
CH2CHCH2CH3 1-Butene 7.799 7.830 -0.031
FCN Cyanogen fluoride 2.524 2.550 -0.026
HCOOC2H5 Ethyl formate 6.855 6.880 -0.025
CH3COCH3 Acetone 6.258 6.270 -0.012
CH3COCH3 Acetone 6.259 6.270 -0.011
C8H18 Octane 15.232 15.239 -0.007
C5H11N Piperidine 10.324 10.320 0.005
CH2CHCHO Acrolein 6.384 6.379 0.005
CH2CHCHO Acrolein 6.385 6.379 0.005
CF3CH2F 1,1,1,2-tetrafluoroethane 4.556 4.549 0.007
CH2CCH2 allene 5.707 5.690 0.017
HCOOH Formic acid 3.345 3.319 0.025
C3H7OC3H7 di-n-propyl ether 12.246 12.219 0.027
C4H2 Diacetylene 6.851 6.811 0.040
C4H2 Diacetylene 6.851 6.811 0.040
NF3 Nitrogen trifluoride 2.851 2.810 0.042
C4H6O2 2,3-Butanedione 8.248 8.201 0.047
C6H15N triethylamine 13.428 13.380 0.049
C3H7OC3H7 di-n-propyl ether 12.279 12.219 0.059
CH2CHCH2CH2CH3 1-pentene 9.709 9.650 0.059
SO3 Sulfur trioxide 4.369 4.297 0.072
C5H11N Piperidine 10.394 10.320 0.075
C4H8O2 Ethyl acetate 8.696 8.620 0.076
N2O4 Dinitrogen tetroxide 6.598 6.495 0.103
C6H5F Fluorobenzene 10.307 10.200 0.107
CH3SOCH3 Dimethyl sulfoxide 8.082 7.969 0.113
C4H5N Pyrrole 8.072 7.940 0.132
CF3CHF2 pentafluoroethane 4.766 4.623 0.142
CH3CHO Acetaldehyde 4.427 4.278 0.149
CH3CHO Acetaldehyde 4.427 4.278 0.149
C6H5OCH3 Anisole 13.261 13.100 0.161
F2SO Thionyl Fluoride 4.093 3.927 0.166
C3H4N2 1H-Imidazole 7.263 7.090 0.173
GeF4 Germanium tetrafluoride 4.242 4.050 0.192
GeF4 Germanium tetrafluoride 4.247 4.050 0.197
C6H5OH phenol 11.181 10.909 0.272
C2F6 hexafluoroethane 4.951 4.668 0.284
C3H7ONO Propyl nitrite 8.794 8.500 0.294
C6H5CHO benzaldehyde 13.098 12.800 0.298
C6H6 Benzene 10.261 9.959 0.302
C3H6O3 1,3,5-Trioxane 7.344 7.020 0.324
C3H7ONO Propyl nitrite 8.862 8.500 0.363
PF5 Phosphorus pentafluoride 4.046 3.650 0.396
CO Carbon monoxide 2.378 1.953 0.425
C6H5Cl chlorobenzene 12.287 11.861 0.426
SF6 Sulfur Hexafluoride 4.917 4.490 0.427
SF6 Sulfur Hexafluoride 4.917 4.490 0.427
C3H2N2 Malononitrile 6.217 5.790 0.428
C3H5Cl 1-Propene, 3-chloro- 7.842 7.400 0.441
C6H5CH3 toluene 12.323 11.861 0.462
SeF6 Selenium hexafluoride 5.785 5.320 0.465
C10H16 adamantane 16.413 15.930 0.483
C3F8 perfluoropropane 7.024 6.525 0.500
C6H4O2 parabenzoquinone 11.780 11.229 0.550
N2 Nitrogen diatomic 2.270 1.710 0.560
C6H5CHCH2 Styrene 15.126 14.409 0.717
C6H4Cl2 1,3-dichlorobenzene 14.447 13.729 0.717
C10H8 naphthalene 18.153 17.400 0.753
C3F6 hexafluoropropene 6.606 5.838 0.767
Be Beryllium atom 6.441 5.600 0.841
Be Beryllium atom 6.441 5.600 0.841
C16H10 Pyrene 30.641 29.720 0.921
C6H5CN phenyl cyanide 13.084 11.981 1.103
C14H10 Anthracene 27.891 26.700 1.192
B3N3H6 borazine 9.238 8.000 1.238
C6F6 hexafluorobenzene 10.933 9.580 1.352
C12H10 biphenyl 22.146 19.640 2.505
C10H8 Azulene 19.779 15.520 4.259
C24H12 Coronene 47.146 42.499 4.646
C60 Buckminsterfullerene 84.342 79.000 5.342
CaO Calcium monoxide 12.136 2.841 9.296
CaO Calcium monoxide 12.136 2.841 9.296