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/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.328 39.999 -30.671
C8H18 Octane 6.766 14.922 -8.156
C6H14 Hexane 5.022 11.447 -6.426
PCl3 Phosphorus trichloride 4.378 10.634 -6.256
CCl4 Carbon tetrachloride 4.067 10.002 -5.935
CS2 Carbon disulfide 2.816 8.749 -5.933
C5H12 Pentane 4.157 9.579 -5.422
CH3SCH3 Dimethyl sulfide 2.700 7.550 -4.850
C5H5N Pyridine 4.746 9.493 -4.748
CFCl3 Trichloromonofluoromethane 3.396 7.931 -4.535
CH3CH2CH2CH3 Butane 3.279 7.688 -4.409
CH3CH2CH2CH3 Butane 3.301 7.688 -4.387
N(CH3)3 Trimethylamine 3.215 7.076 -3.861
CF2Cl2 difluorodichloromethane 2.686 6.370 -3.684
C3H8 Propane 2.458 5.921 -3.463
Cl2 Chlorine diatomic 1.199 4.610 -3.411
C3H6 Cyclopropane 2.269 5.640 -3.371
CH3COCH3 Acetone 2.731 6.096 -3.366
SiH4 Silane 1.489 4.777 -3.289
CH3NHCH3 Dimethylamine 2.359 5.447 -3.088
CH3Cl Methyl chloride 1.351 4.416 -3.064
CH2CCH2 allene 2.637 5.690 -3.053
CH3OCH3 Dimethyl ether 2.134 5.160 -3.026
CH3CH2OH Ethanol 2.101 5.112 -3.011
PH3 Phosphine 1.386 4.237 -2.851
PH3 Phosphine 1.386 4.237 -2.851
CF3Cl Methane, chlorotrifluoro- 1.975 4.740 -2.765
H2S Hydrogen sulfide 0.870 3.631 -2.760
H2S Hydrogen sulfide 0.870 3.631 -2.760
PF3 Phosphorus trifluoride 1.725 4.414 -2.690
C2N2 Cyanogen 2.354 5.015 -2.661
C2N2 Cyanogen 2.354 5.015 -2.661
C2H4 Ethylene 1.551 4.188 -2.636
C2H6 Ethane 1.617 4.226 -2.609
C2H6 Ethane 1.637 4.226 -2.589
CH3CHO Acetaldehyde 1.865 4.278 -2.413
C2H2 Acetylene 1.108 3.487 -2.379
SO2 Sulfur dioxide 1.590 3.882 -2.293
CH3NH2 methyl amine 1.509 3.754 -2.245
CH3NH2 methyl amine 1.509 3.754 -2.245
CH2F2 Methane, difluoro- 1.117 3.200 -2.083
HCOOH Formic acid 1.449 3.319 -1.871
CH3OH Methyl alcohol 1.263 3.081 -1.818
CH3OH Methyl alcohol 1.263 3.081 -1.817
H2CO Formaldehyde 0.976 2.770 -1.794
NO2 Nitrogen dioxide 1.150 2.910 -1.760
N2O Nitrous oxide 1.269 2.998 -1.728
N2O Nitrous oxide 1.269 2.998 -1.728
HCN Hydrogen cyanide 0.919 2.593 -1.674
HCN Hydrogen cyanide 0.919 2.593 -1.674
PF5 Phosphorus pentafluoride 2.321 3.948 -1.626
CH4 Methane 0.826 2.448 -1.622
CH4 Methane 0.826 2.448 -1.622
CH3F Methyl fluoride 0.979 2.540 -1.561
CF4 Carbon tetrafluoride 1.275 2.824 -1.549
CO2 Carbon dioxide 1.060 2.507 -1.448
NH3 Ammonia 0.685 2.103 -1.418
NH3 Ammonia 0.685 2.103 -1.418
CO Carbon monoxide 0.701 1.953 -1.252
CO Carbon monoxide 0.701 1.953 -1.252
NO Nitric oxide 0.557 1.698 -1.141
NO Nitric oxide 0.557 1.698 -1.141
N2 Nitrogen diatomic 0.640 1.710 -1.070
N2 Nitrogen diatomic 0.640 1.710 -1.070
H2O Water 0.432 1.501 -1.069
SiF4 Silicon tetrafluoride 1.722 2.697 -0.975
CO Carbon monoxide 0.984 1.953 -0.969