National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
NaLi lithium sodium 31.838 39.999 -8.161
CH2F2 Methane, difluoro- 2.674 3.200 -0.526
CS2 Carbon disulfide 8.264 8.749 -0.485
PF3 Phosphorus trifluoride 3.944 4.414 -0.470
BrCN Cyanogen bromide 5.568 5.824 -0.256
C3H6 Cyclopropane 5.448 5.640 -0.192
NO2 Nitrogen dioxide 2.770 2.910 -0.140
NO2 Nitrogen dioxide 2.770 2.910 -0.140
N2O Nitrous oxide 2.878 2.998 -0.119
N2O Nitrous oxide 2.878 2.998 -0.119
H2CO Formaldehyde 2.676 2.770 -0.093
H2CO Formaldehyde 2.676 2.770 -0.093
CH3SCH3 Dimethyl sulfide 7.464 7.550 -0.086
CH3CH2OH Ethanol 5.043 5.112 -0.069
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
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
O2 Oxygen diatomic 1.523 1.562 -0.038
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
SiH4 Silane 4.763 4.777 -0.015
Ar Argon atom 1.652 1.664 -0.013
Ne Neon atom 0.373 0.381 -0.008
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
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
Cl2 Chlorine diatomic 4.614 4.610 0.004
Cl2 Chlorine diatomic 4.614 4.610 0.004
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
CH3Cl Methyl chloride 4.445 4.416 0.029
HD Deuterium hydride 0.822 0.791 0.031
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
D2 Deuterium diatomic 0.822 0.783 0.039
HCOOH Formic acid 3.369 3.319 0.050
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
C2H6 Ethane 4.289 4.226 0.062
CH4 Methane 2.522 2.448 0.074
CH4 Methane 2.523 2.448 0.075
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
HCl Hydrogen chloride 2.600 2.515 0.085
H Hydrogen atom 0.760 0.667 0.093
C Carbon atom 1.863 1.760 0.103
CH3OH Methyl alcohol 3.205 3.081 0.124
CH3OH Methyl alcohol 3.206 3.081 0.125
CH3NH2 methyl amine 3.904 3.754 0.151
CH3NH2 methyl amine 3.904 3.754 0.151
CH3CH2CH2CH3 Butane 7.893 7.688 0.205
C3H8 Propane 6.134 5.921 0.213
CH3CH2CH2CH3 Butane 7.975 7.688 0.288
CH3CHO Acetaldehyde 4.578 4.278 0.300
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
PH3 Phosphine 4.619 4.237 0.382
PH3 Phosphine 4.619 4.237 0.382
CH2CCH2 allene 6.113 5.690 0.423
CO Carbon monoxide 2.560 1.953 0.607
N(CH3)3 Trimethylamine 7.768 7.076 0.692