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 B2PLYP=FULL/3-21G*

species name calculated experimental difference
C4H8O2 Butanoic acid 6.483    
N2 Nitrogen diatomic -8.458 1.710 -10.168
NaLi lithium sodium 33.819 39.999 -6.180
C24H12 Coronene 36.549 42.499 -5.950
SiH3Cl chlorosilane 4.189 9.113 -4.925
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.347 17.886 -4.539
ClF3 Chlorine trifluoride 3.058 7.483 -4.425
C10H8 naphthalene 13.410 17.400 -3.990
(CH3)3CC(CH3)3 tetramethylbutane 11.637 15.610 -3.972
C10H22 Decane 15.246 19.100 -3.854
C9H20 Nonane 13.703 17.370 -3.667
C6H5CHO benzaldehyde 9.394 12.800 -3.406
AsCl3 Arsenous trichloride 8.166 11.370 -3.204
CSe2 Carbon diselenide 8.070 11.269 -3.199
C6H4Cl2 1,3-dichlorobenzene 10.662 13.729 -3.067
CH2Br2 dibromomethane 5.702 8.680 -2.978
BCl3 Borane, trichloro- 5.747 8.700 -2.953
CCl4 Carbon tetrachloride 7.104 10.002 -2.899
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.582 8.401 -2.818
As4 Arsenic tetramer 14.480 17.293 -2.813
C6H12 hex-1-ene 8.841 11.650 -2.809
HCCCl Chloroacetylene 3.309 6.070 -2.760
CS2 Carbon disulfide 6.000 8.749 -2.748
C2H6O2S Dimethyl sulfone 5.802 8.401 -2.599
C6H6 Benzene 7.361 9.959 -2.598
CHCl3 Chloroform 5.591 8.129 -2.538
C4H5N Pyrrole 5.413 7.940 -2.527
CH2Cl2 Methylene chloride 4.142 6.659 -2.517
Si2H6 disilane 6.921 9.410 -2.488
C5H10O 3-Pentanone 7.454 9.930 -2.476
CH3CH2CH2CN Butanenitrile 6.041 8.400 -2.359
CHCCH2CH3 1-Butyne 5.075 7.410 -2.335
CH3SCH3 Dimethyl sulfide 5.219 7.550 -2.331
C4H4O Furan 4.914 7.230 -2.316
Br2 Bromine diatomic 4.126 6.431 -2.306
C4H2 Diacetylene 4.543 6.811 -2.267
CH3CH2SH ethanethiol 5.142 7.380 -2.238
C5H8O Cyclopentanone 7.019 9.250 -2.230
NH2CH2CH2CH3 1-Propanamine 5.481 7.700 -2.218
CH3CH2SH ethanethiol 5.163 7.380 -2.216
BrCN Cyanogen bromide 3.612 5.824 -2.212
C3H4N2 1H-Imidazole 4.882 7.090 -2.208
C4H10O Methyl propyl ether 6.676 8.860 -2.184
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.320 6.499 -2.179
C2H4S Thiirane 4.743 6.910 -2.167
CH3SOCH3 Dimethyl sulfoxide 5.803 7.969 -2.166
CF2Cl2 difluorodichloromethane 4.205 6.370 -2.165
CF3Br Bromotrifluoromethane 3.495 5.650 -2.155
C2H5Br Ethyl bromide 5.127 7.280 -2.153
CH2CHCHO Acrolein 4.280 6.379 -2.099
CH2ClCH2OH 2-Chloroethanol 4.813 6.880 -2.067
SeF6 Selenium hexafluoride 3.254 5.320 -2.066
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.988 8.049 -2.061
CH3Br methyl bromide 3.554 5.610 -2.056
CH2CHCH2CH3 1-Butene 5.782 7.830 -2.048
NO2 Nitrogen dioxide 0.878 2.910 -2.033
CH3CCH propyne 3.528 5.550 -2.022
Cl2 Chlorine diatomic 2.594 4.610 -2.016
CH3CH2COOH Propanoic Acid 4.950 6.960 -2.010
C4H10O 1-Butanol 6.563 8.570 -2.006
SF6 Sulfur Hexafluoride 2.492 4.490 -1.998
C4H8O2 Ethyl acetate 6.625 8.620 -1.994
NO2 Nitrogen dioxide 0.919 2.910 -1.991
C4H10O Ethoxy ethane 6.741 8.730 -1.988
N2O4 Dinitrogen tetroxide 4.509 6.495 -1.986
P Phosphorus atom 1.650 3.630 -1.980
H2Se Hydrogen selenide 2.805 4.770 -1.965
CH2CHCHO Acrolein 4.419 6.379 -1.960
CH3CH2CH2CH3 Butane 6.105 8.020 -1.915
CF3Cl Methane, chlorotrifluoro- 2.760 4.650 -1.890
CF3CHF2 pentafluoroethane 2.819 4.623 -1.805
CH3CH2CHO Propanal 4.571 6.350 -1.778
AsH3 Arsine 3.702 5.468 -1.766
C3F6 hexafluoropropene 4.081 5.838 -1.757
HCOOC2H5 Ethyl formate 5.135 6.880 -1.745
CH2CHCH3 Propene 4.253 5.990 -1.737
C2N2 Cyanogen 3.289 5.015 -1.726
C2H5CN ethyl cyanide 4.524 6.240 -1.716
HBr hydrogen bromide 1.904 3.616 -1.712
CH2CO Ketene 2.703 4.400 -1.696
OCS Carbonyl sulfide 3.395 5.090 -1.695
C3H6O3 1,3,5-Trioxane 5.332 7.020 -1.688
CH3COCH3 Acetone 4.589 6.270 -1.681
C2H2 Acetylene 1.837 3.487 -1.650
SiH4 Silane 3.141 4.777 -1.636
SiH4 Silane 3.141 4.777 -1.636
H2S Hydrogen sulfide 2.002 3.631 -1.628
H2S Hydrogen sulfide 2.003 3.631 -1.628
C3H7OH 1-Propanol 5.054 6.670 -1.616
CH3Cl Methyl chloride 2.817 4.416 -1.599
CH3Cl Methyl chloride 2.818 4.416 -1.598
CH2CCH2 allene 4.101 5.690 -1.589
CH3SH Methanethiol 3.615 5.186 -1.571
CH3SH Methanethiol 3.616 5.186 -1.571
C3H6 Cyclopropane 4.076 5.640 -1.564
N2H4 Hydrazine 1.921 3.460 -1.539
C2H4 Ethylene 2.665 4.188 -1.522
CH3OCH3 Dimethyl ether 3.647 5.160 -1.513
PF5 Phosphorus pentafluoride 2.143 3.650 -1.506
O3 Ozone 1.578 3.079 -1.501
CH3CH2OH Ethanol 3.616 5.112 -1.497
GeF4 Germanium tetrafluoride 2.580 4.050 -1.470
CH3NO2 Methane, nitro- 3.331 4.800 -1.469
SO2 Sulfur dioxide 2.474 3.882 -1.409
SO3 Sulfur trioxide 2.922 4.297 -1.375
PH3 Phosphine 2.892 4.237 -1.345
PH3 Phosphine 2.892 4.237 -1.344
HCl Hydrogen chloride 1.180 2.515 -1.335
C3H8 Propane 4.626 5.921 -1.295
C3H8 Propane 4.627 5.921 -1.295
C2H4O Ethylene oxide 3.144 4.431 -1.287
CHF3 Methane, trifluoro- 1.530 2.801 -1.271
CH3CN Acetonitrile 3.030 4.280 -1.249
HCOOH Formic acid 2.088 3.319 -1.231
HCOOH Formic acid 2.089 3.319 -1.231
CH3NH2 methyl amine 2.531 3.754 -1.222
CH3NH2 methyl amine 2.531 3.754 -1.222
N2O Nitrous oxide 1.812 2.998 -1.186
N2O Nitrous oxide 1.812 2.998 -1.185
HCOOH Formic acid 2.140 3.319 -1.180
B2H6 Diborane 3.947 5.115 -1.169
B2H6 Diborane 3.947 5.115 -1.168
CH2F2 Methane, difluoro- 1.610 2.761 -1.150
NH3 Ammonia 0.962 2.103 -1.141
NH3 Ammonia 0.962 2.103 -1.140
NF3 Nitrogen trifluoride 1.697 2.810 -1.112
CH3CHO Acetaldehyde 3.176 4.278 -1.102
HCN Hydrogen cyanide 1.496 2.593 -1.097
HCN Hydrogen cyanide 1.497 2.593 -1.096
CH3OH Methyl alcohol 2.120 3.210 -1.090
CH3OH Methyl alcohol 2.120 3.210 -1.090
H2CO Formaldehyde 1.684 2.770 -1.085
H2CO Formaldehyde 1.685 2.770 -1.084
C2H6 Ethane 3.169 4.226 -1.057
C2H6 Ethane 3.169 4.226 -1.057
CO2 Carbon dioxide 1.584 2.507 -0.923
GeH4 Germane 3.851 4.770 -0.919
GeH4 Germane 3.852 4.770 -0.918
H2O Water 0.616 1.501 -0.885
H2O Water 0.617 1.501 -0.884
CH3F Methyl fluoride 1.673 2.540 -0.867
CH3F Methyl fluoride 1.674 2.540 -0.866
NO Nitric oxide 0.890 1.698 -0.809
O2 Oxygen diatomic 0.765 1.562 -0.797
O2 Oxygen diatomic 0.765 1.562 -0.797
CH4 Methane 1.695 2.448 -0.753
CH4 Methane 1.695 2.448 -0.753
CO Carbon monoxide 1.255 1.953 -0.698
N2 Nitrogen diatomic 1.021 1.710 -0.689
N2 Nitrogen diatomic 1.021 1.710 -0.689
F2 Fluorine diatomic 0.486 1.160 -0.675
HF Hydrogen fluoride 0.256 0.800 -0.544
HF Hydrogen fluoride 0.256 0.800 -0.544
C10H8 Azulene 14.990 15.520 -0.530
Ne Neon atom 0.018 0.381 -0.363
K Potassium atom 47.116 43.400 3.716
CaO Calcium monoxide 8.783 2.841 5.942