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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 B2PLYP/STO-3G

species name calculated experimental difference
C4H8O2 Butanoic acid 3.961    
NaLi lithium sodium 8.997 39.999 -31.002
C60 Buckminsterfullerene 51.618 79.000 -27.382
C24H12 Coronene 27.846 42.499 -14.653
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 6.109 17.886 -11.777
C10H22 Decane 8.383 19.100 -10.717
C9H20 Nonane 7.524 17.370 -9.846
As4 Arsenic tetramer 7.829 17.293 -9.464
NO2 Nitrogen dioxide -6.518 2.910 -9.428
(CH3)3CC(CH3)3 tetramethylbutane 6.512 15.610 -9.098
NO2 Nitrogen dioxide -5.956 2.910 -8.866
C10H8 naphthalene 9.478 17.400 -7.922
CSe2 Carbon diselenide 4.122 11.269 -7.147
SiH3Cl chlorosilane 1.990 9.113 -7.123
C6H4Cl2 1,3-dichlorobenzene 6.883 13.729 -6.846
AsCl3 Arsenous trichloride 4.617 11.370 -6.753
C6H12 hex-1-ene 5.031 11.650 -6.620
C6H5CHO benzaldehyde 6.463 12.800 -6.338
CH2Br2 dibromomethane 2.459 8.680 -6.221
Si2H6 disilane 3.222 9.410 -6.187
CCl4 Carbon tetrachloride 3.826 10.002 -6.176
BCl3 Borane, trichloro- 2.792 8.700 -5.907
CS2 Carbon disulfide 2.922 8.749 -5.827
C5H10O 3-Pentanone 4.325 9.930 -5.605
ClF3 Chlorine trifluoride 2.064 7.483 -5.419
CHCl3 Chloroform 2.894 8.129 -5.236
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.823 8.000 -5.178
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.268 8.401 -5.133
C5H8O Cyclopentanone 4.165 9.250 -5.085
C4H10O Methyl propyl ether 3.782 8.860 -5.078
C6H6 Benzene 4.952 9.959 -5.007
ClF3 Chlorine trifluoride 2.522 7.483 -4.961
C4H10O Ethoxy ethane 3.803 8.730 -4.927
CH3CH2CH2CN Butanenitrile 3.510 8.400 -4.890
C2H5Br Ethyl bromide 2.393 7.280 -4.888
CH3SCH3 Dimethyl sulfide 2.678 7.550 -4.872
C4H10O 1-Butanol 3.727 8.570 -4.842
CH3CH2SH ethanethiol 2.605 7.380 -4.774
Br2 Bromine diatomic 1.659 6.431 -4.772
CH3CH2SH ethanethiol 2.623 7.380 -4.757
CH3CH2CH2CH3 Butane 3.271 8.020 -4.749
CH2Cl2 Methylene chloride 2.059 6.659 -4.600
NH2CH2CH2CH3 1-Propanamine 3.115 7.700 -4.585
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.494 8.049 -4.556
C4H8O2 Ethyl acetate 4.085 8.620 -4.535
CH2CHCH2CH3 1-Butene 3.307 7.830 -4.523
CHCCH2CH3 1-Butyne 2.914 7.410 -4.495
C2H4S Thiirane 2.433 6.910 -4.476
C10H8 Azulene 11.049 15.520 -4.471
C4H5N Pyrrole 3.574 7.940 -4.365
HCCCl Chloroacetylene 1.728 6.070 -4.341
CH2ClCH2OH 2-Chloroethanol 2.680 6.880 -4.200
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.365 6.499 -4.134
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.378 6.499 -4.122
CH3Br methyl bromide 1.511 5.610 -4.099
BrCN Cyanogen bromide 1.762 5.824 -4.062
CH3SOCH3 Dimethyl sulfoxide 3.923 7.969 -4.046
C4H4O Furan 3.230 7.230 -4.000
C4H2 Diacetylene 2.878 6.811 -3.932
AsH3 Arsine 1.575 5.468 -3.893
CH3CH2COOH Propanoic Acid 3.089 6.960 -3.871
CF2Cl2 difluorodichloromethane 2.558 6.370 -3.813
C3H4N2 1H-Imidazole 3.285 7.090 -3.805
C3H7OH 1-Propanol 2.869 6.670 -3.801
CH3CH2CHO Propanal 2.617 6.350 -3.733
HCOOC2H5 Ethyl formate 3.183 6.880 -3.697
CH2CHCHO Acrolein 2.694 6.379 -3.685
H2Se Hydrogen selenide 1.100 4.770 -3.671
CH3COCH3 Acetone 2.648 6.270 -3.622
CF3Br Bromotrifluoromethane 2.047 5.650 -3.603
C2H5CN ethyl cyanide 2.651 6.240 -3.589
CH2CHCHO Acrolein 2.797 6.379 -3.583
CH2CHCH3 Propene 2.446 5.990 -3.544
CH3CCH propyne 2.048 5.550 -3.502
C3H6O3 1,3,5-Trioxane 3.521 7.020 -3.498
C3H8 Propane 2.442 5.921 -3.480
C3H8 Propane 2.442 5.921 -3.480
CH3SH Methanethiol 1.762 5.186 -3.424
CH3SH Methanethiol 1.762 5.186 -3.424
C3H6 Cyclopropane 2.258 5.640 -3.382
C2H6O2S Dimethyl sulfone 5.019 8.401 -3.382
GeH4 Germane 1.396 4.770 -3.374
GeH4 Germane 1.397 4.770 -3.373
Cl2 Chlorine diatomic 1.245 4.610 -3.365
SiH4 Silane 1.438 4.777 -3.339
SiH4 Silane 1.438 4.777 -3.339
OCS Carbonyl sulfide 1.815 5.090 -3.275
CH2CCH2 allene 2.599 5.690 -3.091
CH3OCH3 Dimethyl ether 2.078 5.160 -3.081
HBr hydrogen bromide 0.537 3.616 -3.079
CH3Cl Methyl chloride 1.358 4.416 -3.058
CH3Cl Methyl chloride 1.358 4.416 -3.058
B2H6 Diborane 2.058 5.115 -3.057
B2H6 Diborane 2.058 5.115 -3.057
CH3CH2OH Ethanol 2.057 5.112 -3.055
PH3 Phosphine 1.353 4.237 -2.883
PH3 Phosphine 1.354 4.237 -2.883
C2N2 Cyanogen 2.168 5.015 -2.847
CF3Cl Methane, chlorotrifluoro- 1.855 4.650 -2.795
H2S Hydrogen sulfide 0.864 3.631 -2.767
H2S Hydrogen sulfide 0.864 3.631 -2.767
C2H4 Ethylene 1.541 4.188 -2.646
C2H4 Ethylene 1.541 4.188 -2.646
CH2CO Ketene 1.754 4.400 -2.645
C2H4O Ethylene oxide 1.822 4.431 -2.609
C2H6 Ethane 1.632 4.226 -2.594
C2H6 Ethane 1.632 4.226 -2.594
CH3NO2 Methane, nitro- 2.227 4.800 -2.573
C3F6 hexafluoropropene 3.353 5.838 -2.485
CH3CN Acetonitrile 1.802 4.280 -2.477
CH3CHO Acetaldehyde 1.805 4.278 -2.473
C2H2 Acetylene 1.075 3.487 -2.412
SO2 Sulfur dioxide 1.493 3.882 -2.389
CF3CHF2 pentafluoroethane 2.245 4.623 -2.378
CHONH2 formamide 1.706 4.080 -2.373
CHONH2 formamide 1.727 4.080 -2.352
GeF4 Germanium tetrafluoride 1.735 4.050 -2.315
CH3NH2 methyl amine 1.470 3.754 -2.283
CH3NH2 methyl amine 1.470 3.754 -2.283
SeF6 Selenium hexafluoride 3.038 5.320 -2.282
HCl Hydrogen chloride 0.429 2.515 -2.086
HCl Hydrogen chloride 0.429 2.515 -2.085
N2H4 Hydrazine 1.381 3.460 -2.080
O3 Ozone 1.020 3.079 -2.060
CH3OH Methyl alcohol 1.232 3.210 -1.978
CH3OH Methyl alcohol 1.232 3.210 -1.978
HCOOH Formic acid 1.406 3.319 -1.913
HCOOH Formic acid 1.406 3.319 -1.913
HCOOH Formic acid 1.446 3.319 -1.873
H2CO Formaldehyde 0.951 2.770 -1.819
H2CO Formaldehyde 0.951 2.770 -1.819
CH2F2 Methane, difluoro- 1.054 2.761 -1.707
NF3 Nitrogen trifluoride 1.109 2.810 -1.701
HCN Hydrogen cyanide 0.898 2.593 -1.695
HCN Hydrogen cyanide 0.898 2.593 -1.695
N2O Nitrous oxide 1.305 2.998 -1.693
N2O Nitrous oxide 1.305 2.998 -1.693
CHF3 Methane, trifluoro- 1.124 2.801 -1.676
SO3 Sulfur trioxide 2.641 4.297 -1.656
CH4 Methane 0.829 2.448 -1.619
CH4 Methane 0.829 2.448 -1.619
PF5 Phosphorus pentafluoride 2.051 3.650 -1.598
CH3F Methyl fluoride 0.950 2.540 -1.590
CH3F Methyl fluoride 0.950 2.540 -1.590
SF6 Sulfur Hexafluoride 2.949 4.490 -1.541
NH3 Ammonia 0.657 2.103 -1.446
NH3 Ammonia 0.657 2.103 -1.446
CO2 Carbon dioxide 1.080 2.507 -1.427
CO2 Carbon dioxide 1.080 2.507 -1.427
CO Carbon monoxide 0.704 1.953 -1.249
NO Nitric oxide 0.525 1.698 -1.173
NO Nitric oxide 0.525 1.698 -1.173
O2 Oxygen diatomic 0.466 1.562 -1.096
O2 Oxygen diatomic 0.466 1.562 -1.096
H2O Water 0.422 1.501 -1.079
H2O Water 0.422 1.501 -1.079
N2 Nitrogen diatomic 0.638 1.710 -1.072
N2 Nitrogen diatomic 0.638 1.710 -1.072
N2 Nitrogen diatomic 0.638 1.710 -1.072
F2 Fluorine diatomic 0.271 1.160 -0.889
N2 Nitrogen diatomic 0.885 1.710 -0.825
HF Hydrogen fluoride 0.179 0.800 -0.621
HF Hydrogen fluoride 0.179 0.800 -0.621
CaO Calcium monoxide 5.917 2.841 3.076