National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B3LYP/aug-cc-pVTZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.581    
NaLi lithium sodium 31.838 39.999 -8.161
CH2CHCHCH2 1,3-Butadiene 7.959 8.881 -0.921
CS2 Carbon disulfide 8.264 8.749 -0.485
PF3 Phosphorus trifluoride 3.944 4.414 -0.470
CH2CHCHCH2 1,3-Butadiene 8.498 8.881 -0.383
CSe2 Carbon diselenide 10.899 11.269 -0.371
BCl3 Borane, trichloro- 8.359 8.700 -0.341
O3 Ozone 2.765 3.079 -0.314
BrCN Cyanogen bromide 5.568 5.824 -0.256
CH3CH2Cl Ethyl chloride 6.342 6.590 -0.248
C3H6 Cyclopropane 5.448 5.640 -0.192
C2H4S Thiirane 6.721 6.910 -0.189
C5H8O Cyclopentanone 9.070 9.250 -0.180
CH3CH(NH2)CH3 2-Propanamine 7.595 7.769 -0.174
C2H4O Ethylene oxide 4.285 4.431 -0.145
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.363 6.499 -0.136
CH2Cl2 Methylene chloride 6.523 6.659 -0.136
CH3CH2CH2CH3 Butane 7.893 8.020 -0.127
N2O Nitrous oxide 2.878 2.998 -0.119
N2O Nitrous oxide 2.878 2.998 -0.119
NH2CH2CH2CH3 1-Propanamine 7.582 7.700 -0.118
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.386 6.499 -0.114
CH2CO Ketene 4.288 4.400 -0.112
H2CO Formaldehyde 2.676 2.770 -0.093
H2CO Formaldehyde 2.676 2.770 -0.093
CH2F2 Methane, difluoro- 2.674 2.761 -0.087
CH3SCH3 Dimethyl sulfide 7.464 7.550 -0.086
CH3CH2NH2 Ethylamine 5.788 5.870 -0.082
CH3CH2OH Ethanol 5.043 5.112 -0.069
CH3CH2COOH Propanoic Acid 6.891 6.960 -0.069
CH3CCH propyne 5.484 5.550 -0.066
CH3OCH3 Dimethyl ether 5.099 5.160 -0.061
HCN Hydrogen cyanide 2.536 2.593 -0.057
HCN Hydrogen cyanide 2.536 2.593 -0.057
H2Se Hydrogen selenide 4.714 4.770 -0.056
C2N2 Cyanogen 4.959 5.015 -0.055
C2N2 Cyanogen 4.959 5.015 -0.055
CH3Br methyl bromide 5.556 5.610 -0.054
H2O Water 1.453 1.501 -0.048
SO2 Sulfur dioxide 3.835 3.882 -0.048
CH3CH(CH3)CH3 Isobutane 7.963 8.009 -0.046
CH3CH(CH3)CH3 Isobutane 7.963 8.009 -0.046
CH3CH2CH2CH3 Butane 7.975 8.020 -0.044
Si2H6 disilane 9.366 9.410 -0.044
C5H11N Piperidine 10.279 10.320 -0.040
CH3CH2CHO Propanal 6.310 6.350 -0.040
O2 Oxygen diatomic 1.523 1.562 -0.038
C2H4 Ethylene 4.152 4.188 -0.036
C2H4 Ethylene 4.152 4.188 -0.036
PCl3 Phosphorus trichloride 10.599 10.634 -0.035
O Oxygen atom 0.770 0.802 -0.032
F Fluorine atom 0.528 0.557 -0.029
H2+ Hydrogen cation 0.447 0.469 -0.023
H2+ Hydrogen cation 0.447 0.469 -0.023
CH3COOH Acetic acid 5.128 5.149 -0.022
SiH4 Silane 4.763 4.777 -0.015
SiH4 Silane 4.763 4.777 -0.015
BF3 Borane, trifluoro- 2.406 2.420 -0.013
Ar Argon atom 1.652 1.664 -0.013
Ne Neon atom 0.373 0.381 -0.008
CH3OH Methyl alcohol 3.205 3.210 -0.005
C2H8N2 Ethylenediamine 7.196 7.200 -0.004
CH3OH Methyl alcohol 3.206 3.210 -0.004
O2 Oxygen diatomic 1.559 1.562 -0.003
O2 Oxygen diatomic 1.559 1.562 -0.003
C2H2 Acetylene 3.485 3.487 -0.002
OCS Carbonyl sulfide 5.091 5.090 0.000
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.050 8.049 0.001
CO Carbon monoxide 1.955 1.953 0.002
CO Carbon monoxide 1.955 1.953 0.002
HBr hydrogen bromide 3.619 3.616 0.003
CHF3 Methane, trifluoro- 2.805 2.801 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
NF3 Nitrogen trifluoride 2.815 2.810 0.005
C3H7NO dimethylformamide 7.821 7.809 0.012
C3H7NO dimethylformamide 7.821 7.809 0.012
NO Nitric oxide 1.713 1.698 0.015
NO Nitric oxide 1.713 1.698 0.015
CH3F Methyl fluoride 2.564 2.540 0.024
CH3F Methyl fluoride 2.564 2.540 0.024
CCl2O Phosgene 6.815 6.790 0.025
HF Hydrogen fluoride 0.828 0.800 0.028
HF Hydrogen fluoride 0.828 0.800 0.028
CH3Cl Methyl chloride 4.445 4.416 0.029
HD Deuterium hydride 0.822 0.791 0.031
CH3NO2 Methane, nitro- 4.832 4.800 0.032
N2H4 Hydrazine 3.493 3.460 0.033
H2 Hydrogen diatomic 0.822 0.787 0.034
H2 Hydrogen diatomic 0.822 0.787 0.034
CO2 Carbon dioxide 2.545 2.507 0.038
CO2 Carbon dioxide 2.545 2.507 0.038
D2 Deuterium diatomic 0.822 0.783 0.039
CHFCl2 fluorodichloromethane 6.655 6.611 0.044
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.925 7.880 0.045
HCOOH Formic acid 3.369 3.319 0.050
C4H6O2 2,3-Butanedione 8.251 8.201 0.050
CH3CH2SH ethanethiol 7.431 7.380 0.051
N2 Nitrogen diatomic 1.765 1.710 0.055
N2 Nitrogen diatomic 1.765 1.710 0.055
N2 Nitrogen diatomic 1.765 1.710 0.055
NH3 Ammonia 2.157 2.103 0.055
NH3 Ammonia 2.158 2.103 0.055
F2 Fluorine diatomic 1.222 1.160 0.061
F2 Fluorine diatomic 1.222 1.160 0.061
C2H6 Ethane 4.289 4.226 0.062
GeF4 Germanium tetrafluoride 4.120 4.050 0.070
CH2CHCH3 Propene 6.061 5.990 0.072
SeF6 Selenium hexafluoride 5.392 5.320 0.073
CH3OCHO methyl formate 5.123 5.050 0.073
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.474 8.401 0.073
CH4 Methane 2.522 2.448 0.074
CH4 Methane 2.523 2.448 0.075
AsCl3 Arsenous trichloride 11.446 11.370 0.076
CH2FCl fluorochloromethane 4.586 4.509 0.077
H2S Hydrogen sulfide 3.710 3.631 0.079
H2S Hydrogen sulfide 3.710 3.631 0.079
C2H6 Ethane 4.307 4.226 0.081
CH3CCCH3 2-Butyne 7.561 7.480 0.081
CH3CH2SH ethanethiol 7.461 7.380 0.081
C6H12 hex-1-ene 11.735 11.650 0.085
HCl Hydrogen chloride 2.600 2.515 0.085
HCl Hydrogen chloride 2.600 2.515 0.085
H Hydrogen atom 0.760 0.667 0.093
CH2CHCHO Acrolein 6.475 6.379 0.096
C Carbon atom 1.863 1.760 0.103
CHONH2 formamide 4.191 4.080 0.112
CHONH2 formamide 4.192 4.080 0.112
CHONH2 formamide 4.192 4.080 0.113
CH2CHCH2CH3 1-Butene 7.956 7.830 0.126
C4H10O 1-Butanol 8.696 8.570 0.127
CH3CHCHCH3 2-Butene, (E)- 8.011 7.880 0.131
CH3CN Acetonitrile 4.415 4.280 0.136
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.177 8.030 0.147
CH2ClCH2OH 2-Chloroethanol 7.029 6.880 0.149
CH3NH2 methyl amine 3.904 3.754 0.151
CH3NH2 methyl amine 3.904 3.754 0.151
CH3SOCH3 Dimethyl sulfoxide 8.126 7.969 0.157
C3H7OH 1-Propanol 6.846 6.670 0.176
PBr3 Phosphorus tribromide 14.558 14.380 0.179
FCN Cyanogen fluoride 2.736 2.550 0.186
FCN Cyanogen fluoride 2.736 2.550 0.186
C4H8O2 Ethyl acetate 8.808 8.620 0.188
CF3Br Bromotrifluoromethane 5.841 5.650 0.191
CH3CHOHCH3 Isopropyl alcohol 6.868 6.670 0.198
C3H8 Propane 6.134 5.921 0.213
CHBr3 bromoform 12.053 11.840 0.213
CH3CHCl2 Ethane, 1,1-dichloro- 8.400 8.161 0.239
CH3CONH2 Acetamide 5.927 5.670 0.257
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.420 8.150 0.270
CHF2Cl difluorochloromethane 4.711 4.440 0.272
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.283 8.000 0.282
CH3CHO Acetaldehyde 4.578 4.278 0.300
GeCl4 Germanium Tetrachloride 12.804 12.490 0.313
Br2 Bromine diatomic 6.770 6.431 0.338
CF2Cl2 difluorodichloromethane 6.714 6.370 0.344
CH3NHCH3 Dimethylamine 5.799 5.447 0.351
CH2CCl2 Ethene, 1,1-dichloro- 8.211 7.830 0.380
PH3 Phosphine 4.619 4.237 0.382
PH3 Phosphine 4.619 4.237 0.382
CH2CCH2 allene 6.113 5.690 0.423
CHCl3 Chloroform 8.600 8.129 0.470
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.531 8.000 0.531
CO Carbon monoxide 2.560 1.953 0.607
C4H2 Diacetylene 7.421 6.811 0.610
C4H2 Diacetylene 7.421 6.811 0.610
N(CH3)3 Trimethylamine 7.768 7.076 0.692
C3H5Cl 1-Propene, 3-chloro- 8.260 7.400 0.860
C6H5CN phenyl cyanide 12.891 11.981 0.910
C6H4Cl2 1,3-dichlorobenzene 14.874 13.729 1.145
C10H8 Azulene 19.496 15.520 3.976
MgO magnesium oxide 7.916 1.750 6.166