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 PBEPBEultrafine/6-31G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.432    
NaLi lithium sodium 32.275 39.999 -7.725
C60 Buckminsterfullerene 71.670 79.000 -7.330
SiH3Cl chlorosilane 4.699 9.113 -4.415
ClF3 Chlorine trifluoride 3.209 7.483 -4.274
ClF3 Chlorine trifluoride 3.651 7.483 -3.832
CSe2 Carbon diselenide 8.351 11.269 -2.918
(CH3)3CC(CH3)3 tetramethylbutane 13.076 15.610 -2.534
BCl3 Borane, trichloro- 6.184 8.700 -2.516
AsCl3 Arsenous trichloride 8.870 11.370 -2.500
CS2 Carbon disulfide 6.260 8.749 -2.489
As4 Arsenic tetramer 14.980 17.293 -2.313
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
HCCCl Chloroacetylene 3.818 6.070 -2.252
C10H8 naphthalene 15.176 17.400 -2.224
CH2Cl2 Methylene chloride 4.493 6.659 -2.166
CH2Br2 dibromomethane 6.536 8.680 -2.144
CHCl3 Chloroform 6.082 8.129 -2.048
C9H20 Nonane 15.343 17.370 -2.028
C10H22 Decane 17.074 19.100 -2.026
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.388 8.401 -2.013
C6H5CHO benzaldehyde 10.862 12.800 -1.938
Cl2 Chlorine diatomic 2.700 4.610 -1.910
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.101 8.000 -1.899
P Phosphorus atom 1.821 3.630 -1.809
C6H4Cl2 1,3-dichlorobenzene 11.968 13.729 -1.761
CH3SCH3 Dimethyl sulfide 5.813 7.550 -1.737
C2H4S Thiirane 5.184 6.910 -1.726
Br2 Bromine diatomic 4.727 6.431 -1.705
C4H5N Pyrrole 6.251 7.940 -1.688
Si2H6 disilane 7.728 9.410 -1.682
H2Se Hydrogen selenide 3.091 4.770 -1.679
C6H12 hex-1-ene 9.982 11.650 -1.668
CH3CH2SH ethanethiol 5.728 7.380 -1.652
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.873 6.499 -1.626
C6H6 Benzene 8.334 9.959 -1.626
CH3CH2SH ethanethiol 5.777 7.380 -1.602
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.906 6.499 -1.594
CH3Br methyl bromide 4.017 5.610 -1.593
C2H6O2S Dimethyl sulfone 6.811 8.401 -1.589
BrCN Cyanogen bromide 4.237 5.824 -1.586
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
C4H4O Furan 5.680 7.230 -1.550
CHCCH2CH3 1-Butyne 5.866 7.410 -1.544
CH2ClCH2OH 2-Chloroethanol 5.346 6.880 -1.535
CH3CH2CH2CN Butanenitrile 6.904 8.400 -1.496
AsH3 Arsine 3.983 5.468 -1.485
N2O4 Dinitrogen tetroxide 5.016 6.495 -1.479
C2H5Br Ethyl bromide 5.808 7.280 -1.472
C5H10O 3-Pentanone 8.498 9.930 -1.432
NH2CH2CH2CH3 1-Propanamine 6.271 7.700 -1.429
H2S Hydrogen sulfide 2.228 3.631 -1.403
H2S Hydrogen sulfide 2.228 3.631 -1.403
CH3CCH propyne 4.148 5.550 -1.402
CH3SOCH3 Dimethyl sulfoxide 6.577 7.969 -1.392
C3H4N2 1H-Imidazole 5.702 7.090 -1.388
HBr hydrogen bromide 2.234 3.616 -1.382
C5H8O Cyclopentanone 7.869 9.250 -1.381
OCS Carbonyl sulfide 3.725 5.090 -1.365
CH3Cl Methyl chloride 3.057 4.416 -1.359
CH3Cl Methyl chloride 3.057 4.416 -1.359
C4H10O Methyl propyl ether 7.504 8.860 -1.356
CH2CHCHO Acrolein 5.029 6.379 -1.351
C4H2 Diacetylene 5.504 6.811 -1.306
CH2CHCH2CH3 1-Butene 6.545 7.830 -1.285
CF3Br Bromotrifluoromethane 4.368 5.650 -1.283
CH2CO Ketene 3.123 4.400 -1.277
C2H2 Acetylene 2.218 3.487 -1.269
C2H2 Acetylene 2.218 3.487 -1.268
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
SiH4 Silane 3.535 4.777 -1.243
SiH4 Silane 3.535 4.777 -1.242
HCl Hydrogen chloride 1.289 2.515 -1.226
HCl Hydrogen chloride 1.289 2.515 -1.226
CH2CHCHO Acrolein 5.165 6.379 -1.214
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.843 8.049 -1.207
CH3CH2CH2CH3 Butane 6.829 8.020 -1.191
CH3SH Methanethiol 4.010 5.186 -1.177
CH3SH Methanethiol 4.010 5.186 -1.177
C4H10O Ethoxy ethane 7.567 8.730 -1.163
CH2CHCH3 Propene 4.836 5.990 -1.154
CH2CHCH3 Propene 4.837 5.990 -1.153
C2H4 Ethylene 3.042 4.188 -1.146
C2H4 Ethylene 3.042 4.188 -1.146
O3 Ozone 1.955 3.079 -1.124
C3H6 Cyclopropane 4.538 5.640 -1.102
C3H6 Cyclopropane 4.538 5.640 -1.102
C4H8O2 Ethyl acetate 7.531 8.620 -1.089
N2H4 Hydrazine 2.380 3.460 -1.080
PH3 Phosphine 3.158 4.237 -1.079
PH3 Phosphine 3.159 4.237 -1.078
CH3CH2CHO Propanal 5.273 6.350 -1.077
C2H5CN ethyl cyanide 5.198 6.240 -1.042
CH2CCH2 allene 4.649 5.690 -1.041
C2N2 Cyanogen 3.997 5.015 -1.018
CH3COCH3 Acetone 5.264 6.270 -1.006
CH3CH2OH Ethanol 4.107 5.112 -1.006
CH3OCH3 Dimethyl ether 4.156 5.160 -1.004
HCOOC2H5 Ethyl formate 5.877 6.880 -1.003
CH3NO2 Methane, nitro- 3.838 4.800 -0.962
C3H7OH 1-Propanol 5.712 6.670 -0.958
SO2 Sulfur dioxide 2.962 3.882 -0.921
SO2 Sulfur dioxide 2.962 3.882 -0.921
C2H4O Ethylene oxide 3.522 4.431 -0.908
NO2 Nitrogen dioxide 2.004 2.910 -0.907
NO2 Nitrogen dioxide 2.004 2.910 -0.906
SeF6 Selenium hexafluoride 4.418 5.320 -0.902
CF3CHF2 pentafluoroethane 3.722 4.623 -0.901
C3H6O3 1,3,5-Trioxane 6.134 7.020 -0.886
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
B2H6 Diborane 4.309 5.115 -0.806
B2H6 Diborane 4.310 5.115 -0.806
HCN Hydrogen cyanide 1.795 2.593 -0.798
HCN Hydrogen cyanide 1.795 2.593 -0.798
NH3 Ammonia 1.312 2.103 -0.790
NH3 Ammonia 1.312 2.103 -0.790
CH3NH2 methyl amine 2.970 3.754 -0.783
CH3NH2 methyl amine 2.970 3.754 -0.783
SO3 Sulfur trioxide 3.522 4.297 -0.776
HCOOH Formic acid 2.547 3.319 -0.772
HCOOH Formic acid 2.548 3.319 -0.772
CH3OH Methyl alcohol 2.453 3.210 -0.757
CH3OH Methyl alcohol 2.453 3.210 -0.757
C3H8 Propane 5.176 5.921 -0.746
C3H8 Propane 5.176 5.921 -0.746
H2CO Formaldehyde 2.034 2.770 -0.736
H2CO Formaldehyde 2.034 2.770 -0.736
CH3CN Acetonitrile 3.545 4.280 -0.734
NF3 Nitrogen trifluoride 2.094 2.810 -0.715
HCOOH Formic acid 2.607 3.319 -0.712
CHF3 Methane, trifluoro- 2.096 2.801 -0.704
SF6 Sulfur Hexafluoride 3.786 4.490 -0.704
CH2F2 Methane, difluoro- 2.060 2.761 -0.700
C2H6 Ethane 3.541 4.226 -0.685
C2H6 Ethane 3.541 4.226 -0.685
C2H6 Ethane 3.541 4.226 -0.685
H2O Water 0.818 1.501 -0.683
H2O Water 0.818 1.501 -0.683
BF3 Borane, trifluoro- 1.795 2.420 -0.625
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
C3F6 hexafluoropropene 5.247 5.838 -0.592
CH3CHO Acetaldehyde 3.697 4.278 -0.581
GeF4 Germanium tetrafluoride 3.482 4.050 -0.568
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
CH3F Methyl fluoride 2.001 2.540 -0.539
CH3F Methyl fluoride 2.001 2.540 -0.539
CH4 Methane 1.914 2.448 -0.534
CH4 Methane 1.914 2.448 -0.534
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
CO Carbon monoxide 1.442 1.953 -0.511
PF5 Phosphorus pentafluoride 3.190 3.650 -0.459
GeH4 Germane 4.320 4.770 -0.450
GeH4 Germane 4.320 4.770 -0.450
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
H2 Hydrogen diatomic 0.379 0.787 -0.409
F2 Fluorine diatomic 0.778 1.160 -0.383
HF Hydrogen fluoride 0.440 0.800 -0.360
H2+ Hydrogen cation 0.314 0.469 -0.155
N2 Nitrogen diatomic 1.733 1.710 0.023
C10H8 Azulene 16.489 15.520 0.969
K Potassium atom 48.210 43.400 4.810
CaO Calcium monoxide 11.741 2.841 8.900