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 PBEPBE/6-31G

species name calculated experimental difference
NaLi lithium sodium 32.088 39.999 -7.911
Br2 Bromine diatomic 3.248 6.431 -3.183
CS2 Carbon disulfide 6.034 8.749 -2.715
CCl4 Carbon tetrachloride 7.541 10.002 -2.461
CH3Br methyl bromide 3.178 5.610 -2.432
HBr hydrogen bromide 1.232 3.616 -2.384
BrCN Cyanogen bromide 3.472 5.824 -2.352
Cl2 Chlorine diatomic 2.499 4.610 -2.111
Cl2 Chlorine diatomic 2.499 4.610 -2.111
C5H5N Pyridine 7.514 9.493 -1.979
PCl3 Phosphorus trichloride 8.657 10.634 -1.977
CFCl3 Trichloromonofluoromethane 6.039 7.931 -1.892
CH3SCH3 Dimethyl sulfide 5.697 7.550 -1.853
CF2Cl2 difluorodichloromethane 4.543 6.370 -1.827
C7H16 heptane 11.564 13.288 -1.723
C8H18 Octane 13.231 14.922 -1.692
CF3Cl Methane, chlorotrifluoro- 3.132 4.740 -1.609
CH3Cl Methyl chloride 2.842 4.416 -1.574
C6H14 Hexane 9.910 11.447 -1.537
H2S Hydrogen sulfide 2.114 3.631 -1.517
H2S Hydrogen sulfide 2.115 3.631 -1.516
HCl Hydrogen chloride 1.025 2.515 -1.490
C2H2 Acetylene 2.083 3.487 -1.404
CH2F2 Methane, difluoro- 1.862 3.200 -1.338
C5H12 Pentane 8.265 9.579 -1.314
C2H4 Ethylene 2.924 4.188 -1.264
SiH4 Silane 3.527 4.777 -1.250
C3H6 Cyclopropane 4.405 5.640 -1.235
PF3 Phosphorus trifluoride 3.189 4.414 -1.225
CH2CCH2 allene 4.500 5.690 -1.190
CH3CH2OH Ethanol 3.977 5.112 -1.135
CH3OCH3 Dimethyl ether 4.039 5.160 -1.120
C2N2 Cyanogen 3.897 5.015 -1.118
C2N2 Cyanogen 3.897 5.015 -1.118
CH3CH2CH2CH3 Butane 6.588 7.688 -1.100
NH3 Ammonia 1.017 2.103 -1.086
NH3 Ammonia 1.017 2.103 -1.086
PH3 Phosphine 3.169 4.237 -1.068
CH3CH2CH2CH3 Butane 6.639 7.688 -1.049
NO2 Nitrogen dioxide 1.901 2.910 -1.009
CH3COCH3 Acetone 5.121 6.096 -0.975
CH3NH2 methyl amine 2.787 3.754 -0.966
CH3NH2 methyl amine 2.787 3.754 -0.966
CF4 Carbon tetrafluoride 1.892 2.824 -0.932
N2O Nitrous oxide 2.095 2.998 -0.903
N2O Nitrous oxide 2.095 2.998 -0.903
CH3NHCH3 Dimethylamine 4.549 5.447 -0.898
C3H8 Propane 5.027 5.921 -0.895
C2H6 Ethane 3.339 4.226 -0.887
HCN Hydrogen cyanide 1.723 2.593 -0.870
HCN Hydrogen cyanide 1.723 2.593 -0.870
HCOOH Formic acid 2.459 3.319 -0.860
H2CO Formaldehyde 1.930 2.770 -0.839
N(CH3)3 Trimethylamine 6.257 7.076 -0.819
C2H6 Ethane 3.425 4.226 -0.801
H2O Water 0.704 1.501 -0.797
H2O Water 0.704 1.501 -0.797
CH3OH Methyl alcohol 2.342 3.081 -0.739
CH3OH Methyl alcohol 2.342 3.081 -0.739
SO2 Sulfur dioxide 3.175 3.882 -0.708
CH3CHO Acetaldehyde 3.581 4.278 -0.697
CH3F Methyl fluoride 1.844 2.540 -0.695
CO2 Carbon dioxide 1.845 2.507 -0.662
NO Nitric oxide 1.054 1.698 -0.645
O2 Oxygen diatomic 0.918 1.562 -0.644
O2 Oxygen diatomic 0.918 1.562 -0.644
CH4 Methane 1.827 2.448 -0.621
CH4 Methane 1.827 2.448 -0.621
CO Carbon monoxide 1.405 1.953 -0.548
N2 Nitrogen diatomic 1.221 1.710 -0.489
PF5 Phosphorus pentafluoride 3.541 3.948 -0.406
Ne Neon atom 0.035 0.381 -0.346
CO Carbon monoxide 1.689 1.953 -0.264
SiF4 Silicon tetrafluoride 2.774 2.697 0.077