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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 MP2=FULL/6-31G**

species name calculated experimental difference
C4H8O2 Butanoic acid 6.923    
CaO Calcium monoxide -18.665 2.841 -21.505
NaLi lithium sodium 33.959 39.999 -6.040
C16H10 Pyrene 24.200 29.720 -5.520
SiH3Cl chlorosilane 4.254 9.113 -4.859
N2 Nitrogen diatomic -3.061 1.710 -4.772
ClF3 Chlorine trifluoride 2.993 7.483 -4.490
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.530 17.886 -4.356
ClF3 Chlorine trifluoride 3.381 7.483 -4.102
PBr3 Phosphorus tribromide 10.688 14.380 -3.692
(CH3)3CC(CH3)3 tetramethylbutane 12.141 15.610 -3.469
C10H22 Decane 15.762 19.100 -3.337
C10H8 naphthalene 14.197 17.400 -3.203
GeCl4 Germanium Tetrachloride 9.295 12.490 -3.195
C9H20 Nonane 14.180 17.370 -3.190
CCl3CHO trichloroacetaldehyde 7.434 10.500 -3.066
AsCl3 Arsenous trichloride 8.358 11.370 -3.012
CCl4 Carbon tetrachloride 7.010 10.002 -2.992
BCl3 Borane, trichloro- 5.794 8.700 -2.906
Cl2CS Thiophosgene 6.680 9.573 -2.893
C6H15N triethylamine 10.500 13.380 -2.880
CSe2 Carbon diselenide 8.684 11.269 -2.585
C6H4Cl2 1,3-dichlorobenzene 11.149 13.729 -2.580
CHCl3 Chloroform 5.578 8.129 -2.551
CH3CHBrCH3 i-propyl bromide 7.056 9.600 -2.544
BBr3 Boron tribromide 8.808 11.351 -2.543
CH2Br2 dibromomethane 6.151 8.680 -2.529
As4 Arsenic tetramer 14.781 17.293 -2.512
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.888 8.401 -2.512
HCCCl Chloroacetylene 3.564 6.070 -2.506
C6H12 hex-1-ene 9.177 11.650 -2.474
CH2Cl2 Methylene chloride 4.199 6.659 -2.460
Si2H6 disilane 6.968 9.410 -2.442
C10H16 adamantane 13.609 15.930 -2.321
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.708 8.000 -2.293
CS2 Carbon disulfide 6.502 8.749 -2.246
BeH2 beryllium dihydride 2.098 4.340 -2.242
C6H5F Fluorobenzene 7.996 10.200 -2.204
C3H7OC3H7 di-n-propyl ether 10.085 12.219 -2.134
CH3SCH3 Dimethyl sulfide 5.480 7.550 -2.070
C2H6O2S Dimethyl sulfone 6.338 8.401 -2.062
C6H6 Benzene 7.916 9.959 -2.044
C5H10O 3-Pentanone 7.893 9.930 -2.037
C4H5N Pyrrole 5.910 7.940 -2.029
CHCCH2CH3 1-Butyne 5.407 7.410 -2.003
CH3CH2CH2Br n-propyl bromide 7.077 9.070 -1.993
CH3CH2SH ethanethiol 5.394 7.380 -1.986
CH3CH2CH2CN Butanenitrile 6.415 8.400 -1.985
Cl2 Chlorine diatomic 2.643 4.610 -1.967
CH3CH2SH ethanethiol 5.419 7.380 -1.960
C2H4S Thiirane 4.950 6.910 -1.960
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.548 6.499 -1.951
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.568 6.499 -1.932
CF2Cl2 difluorodichloromethane 4.446 6.370 -1.925
C4H10O Methyl propyl ether 6.939 8.860 -1.921
CH2ClCH2OH 2-Chloroethanol 4.994 6.880 -1.886
C4H4O Furan 5.344 7.230 -1.886
NH2CH2CH2CH3 1-Propanamine 5.818 7.700 -1.882
C5H10 Cyclopentane 7.293 9.170 -1.877
C4H2 Diacetylene 4.940 6.811 -1.871
C4H2 Diacetylene 4.940 6.811 -1.871
P Phosphorus atom 1.767 3.630 -1.863
C5H8O Cyclopentanone 7.390 9.250 -1.860
CH3SOCH3 Dimethyl sulfoxide 6.129 7.969 -1.841
BrCN Cyanogen bromide 4.004 5.824 -1.820
H2Se Hydrogen selenide 2.970 4.770 -1.800
H2Se Hydrogen selenide 2.970 4.770 -1.800
C2H5Br Ethyl bromide 5.481 7.280 -1.799
CH2CHCH2CH3 1-Butene 6.044 7.830 -1.786
CH2CHCHO Acrolein 4.630 6.379 -1.749
CH3Br methyl bromide 3.865 5.610 -1.745
C4H10O Ethoxy ethane 6.996 8.730 -1.733
CH3CCH propyne 3.817 5.550 -1.733
C3H4N2 1H-Imidazole 5.365 7.090 -1.725
C4H10O 1-Butanol 6.853 8.570 -1.716
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.375 8.049 -1.674
Li Lithium atom 22.662 24.330 -1.668
Li Lithium atom 22.662 24.330 -1.668
NO2 Nitrogen dioxide 1.249 2.910 -1.661
CH3CH(CH3)CH3 Isobutane 6.348 8.009 -1.661
NO2 Nitrogen dioxide 1.255 2.910 -1.655
AsH3 Arsine 3.815 5.468 -1.653
CH3CH2CH2CH3 Butane 6.381 8.020 -1.639
CH2CHCHO Acrolein 4.752 6.379 -1.628
C4H8O2 Ethyl acetate 7.006 8.620 -1.614
SiH4 Silane 3.170 4.777 -1.608
SiH4 Silane 3.170 4.777 -1.608
CH3CH2COOH Propanoic Acid 5.354 6.960 -1.606
O3 Ozone 1.503 3.079 -1.576
C3H7ONO Propyl nitrite 6.978 8.500 -1.522
CH2CHCH3 Propene 4.474 5.990 -1.516
H2S Hydrogen sulfide 2.136 3.631 -1.495
H2S Hydrogen sulfide 2.136 3.631 -1.495
CH3Cl Methyl chloride 2.924 4.416 -1.492
CH3Cl Methyl chloride 2.924 4.416 -1.491
CF3Cl Methane, chlorotrifluoro- 3.171 4.650 -1.479
CH3CH2CHO Propanal 4.911 6.350 -1.439
C2H2 Acetylene 2.089 3.487 -1.398
C2H5CN ethyl cyanide 4.855 6.240 -1.386
HCOOC2H5 Ethyl formate 5.496 6.880 -1.384
CH2CCH2 allene 4.318 5.690 -1.372
CH3SH Methanethiol 3.817 5.186 -1.369
CH3SH Methanethiol 3.818 5.186 -1.369
Cl Chlorine atom 0.817 2.180 -1.363
Cl Chlorine atom 0.817 2.180 -1.363
CH3COCH3 Acetone 4.912 6.270 -1.357
C3H7OH 1-Propanol 5.315 6.670 -1.355
SeF6 Selenium hexafluoride 3.966 5.320 -1.354
C3H6O3 1,3,5-Trioxane 5.669 7.020 -1.350
C2H4 Ethylene 2.849 4.188 -1.339
C2H4 Ethylene 2.849 4.188 -1.339
C3H6 Cyclopropane 4.304 5.640 -1.336
C2N2 Cyanogen 3.690 5.015 -1.325
CH2CO Ketene 3.082 4.400 -1.318
CH3OCH3 Dimethyl ether 3.848 5.160 -1.311
CH3CH2OH Ethanol 3.823 5.112 -1.290
HCl Hydrogen chloride 1.243 2.515 -1.272
HCl Hydrogen chloride 1.243 2.515 -1.271
PH3 Phosphine 2.980 4.237 -1.256
PH3 Phosphine 2.981 4.237 -1.256
OCS Carbonyl sulfide 3.839 5.090 -1.251
N2H4 Hydrazine 2.212 3.460 -1.248
C2F6 hexafluoroethane 3.496 4.668 -1.172
CF3CHF2 pentafluoroethane 3.455 4.623 -1.169
CHONH2 formamide 2.939 4.080 -1.140
CHONH2 formamide 2.940 4.080 -1.139
B2H6 Diborane 4.015 5.115 -1.100
B2H6 Diborane 4.015 5.115 -1.100
C2H4O Ethylene oxide 3.334 4.431 -1.097
CH3NO2 Methane, nitro- 3.720 4.800 -1.080
CH3NO2 Methane, nitro- 3.720 4.800 -1.079
Ar Argon atom 0.591 1.664 -1.073
C3H8 Propane 4.856 5.921 -1.065
C3H8 Propane 4.857 5.921 -1.065
SF6 Sulfur Hexafluoride 3.467 4.490 -1.023
SF6 Sulfur Hexafluoride 3.467 4.490 -1.023
C3F6 hexafluoropropene 4.835 5.838 -1.004
GeF4 Germanium tetrafluoride 3.061 4.050 -0.988
GeF4 Germanium tetrafluoride 3.061 4.050 -0.988
CH3NH2 methyl amine 2.772 3.754 -0.982
CH3NH2 methyl amine 2.772 3.754 -0.982
CH3CN Acetonitrile 3.315 4.280 -0.965
CH3OH Methyl alcohol 2.290 3.210 -0.920
SO2 Sulfur dioxide 2.970 3.882 -0.912
HCOOH Formic acid 2.411 3.319 -0.908
HCOOH Formic acid 2.411 3.319 -0.908
HCN Hydrogen cyanide 1.709 2.593 -0.884
HCN Hydrogen cyanide 1.709 2.593 -0.884
NH3 Ammonia 1.219 2.103 -0.884
NH3 Ammonia 1.220 2.103 -0.883
F2SO Thionyl Fluoride 3.048 3.927 -0.879
C2H6 Ethane 3.348 4.226 -0.879
C2H6 Ethane 3.348 4.226 -0.879
NF3 Nitrogen trifluoride 1.942 2.810 -0.868
HCOOH Formic acid 2.453 3.319 -0.867
H2CO Formaldehyde 1.906 2.770 -0.863
H2CO Formaldehyde 1.907 2.770 -0.863
H2CO Formaldehyde 1.907 2.770 -0.862
CHF3 Methane, trifluoro- 1.958 2.801 -0.843
CH2F2 Methane, difluoro- 1.918 2.761 -0.842
CH3CHO Acetaldehyde 3.446 4.278 -0.832
CH3CHO Acetaldehyde 3.446 4.278 -0.832
NO Nitric oxide 0.869 1.698 -0.829
NO Nitric oxide 0.869 1.698 -0.829
C Carbon atom 0.954 1.760 -0.806
C Carbon atom 0.954 1.760 -0.806
SO3 Sulfur trioxide 3.492 4.297 -0.806
N2O Nitrous oxide 2.229 2.998 -0.769
N2O Nitrous oxide 2.230 2.998 -0.768
O2 Oxygen diatomic 0.795 1.562 -0.767
O2 Oxygen diatomic 0.795 1.562 -0.767
PF5 Phosphorus pentafluoride 2.887 3.650 -0.762
GeH4 Germane 4.022 4.770 -0.748
GeH4 Germane 4.022 4.770 -0.748
H2O Water 0.764 1.501 -0.737
H2O Water 0.764 1.501 -0.737
O2 Oxygen diatomic 0.835 1.562 -0.726
CH3F Methyl fluoride 1.879 2.540 -0.661
CH3F Methyl fluoride 1.880 2.540 -0.660
CO Carbon monoxide 1.313 1.953 -0.640
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
CH4 Methane 1.825 2.448 -0.623
CH4 Methane 1.826 2.448 -0.622
N Nitrogen atom 0.490 1.100 -0.610
Be Beryllium atom 5.027 5.600 -0.573
Be Beryllium atom 5.027 5.600 -0.573
CO2 Carbon dioxide 1.962 2.507 -0.545
CO2 Carbon dioxide 1.962 2.507 -0.545
CO Carbon monoxide 1.438 1.953 -0.515
N Nitrogen atom 0.605 1.100 -0.495
N2 Nitrogen diatomic 1.252 1.710 -0.458
N2 Nitrogen diatomic 1.252 1.710 -0.458
N2 Nitrogen diatomic 1.252 1.710 -0.458
O Oxygen atom 0.353 0.802 -0.449
H2 Hydrogen diatomic 0.361 0.787 -0.427
F2 Fluorine diatomic 0.738 1.160 -0.422
HF Hydrogen fluoride 0.418 0.800 -0.382
HF Hydrogen fluoride 0.419 0.800 -0.382
F Fluorine atom 0.248 0.557 -0.309
F Fluorine atom 0.248 0.557 -0.309
Ne Neon atom 0.183 0.381 -0.198
Ne Neon atom 0.183 0.381 -0.198
H2+ Hydrogen cation 0.294 0.469 -0.175
He Helium atom 0.057 0.208 -0.152
C10H8 Azulene 15.893 15.520 0.373
Na Sodium atom 27.191 24.110 3.082