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/6-311+G(3df,2p)

species name calculated experimental difference
Li Lithium atom 21.256 24.330 -3.074
CS2 Carbon disulfide 8.068 8.749 -0.680
CH2F2 Methane, difluoro- 2.561 3.200 -0.639
PF3 Phosphorus trifluoride 3.813 4.414 -0.602
CH3SCH3 Dimethyl sulfide 7.235 7.550 -0.315
C3H6 Cyclopropane 5.325 5.640 -0.315
PCl3 Phosphorus trichloride 10.366 10.634 -0.268
CH3OCH3 Dimethyl ether 4.918 5.160 -0.242
CH3CH2OH Ethanol 4.873 5.112 -0.239
H2O Water 1.269 1.501 -0.232
H2CO Formaldehyde 2.542 2.770 -0.227
NO2 Nitrogen dioxide 2.687 2.910 -0.224
SiH4 Silane 4.560 4.777 -0.217
H2S Hydrogen sulfide 3.417 3.631 -0.213
H2S Hydrogen sulfide 3.417 3.631 -0.213
SO2 Sulfur dioxide 3.686 3.882 -0.196
N2O Nitrous oxide 2.807 2.998 -0.191
N2O Nitrous oxide 2.807 2.998 -0.191
HD Deuterium hydride 0.603 0.791 -0.188
H2 Hydrogen diatomic 0.603 0.787 -0.184
H2 Hydrogen diatomic 0.603 0.787 -0.184
D2 Deuterium diatomic 0.603 0.783 -0.180
Cl2 Chlorine diatomic 4.438 4.610 -0.172
Cl2 Chlorine diatomic 4.438 4.610 -0.172
C2H4 Ethylene 4.025 4.188 -0.162
NH3 Ammonia 1.949 2.103 -0.154
NH3 Ammonia 1.949 2.103 -0.154
CH3Cl Methyl chloride 4.273 4.416 -0.143
PF5 Phosphorus pentafluoride 3.817 3.948 -0.131
C2N2 Cyanogen 4.904 5.015 -0.111
C2N2 Cyanogen 4.904 5.015 -0.111
HCN Hydrogen cyanide 2.483 2.593 -0.111
HCN Hydrogen cyanide 2.483 2.593 -0.111
C2H2 Acetylene 3.377 3.487 -0.110
C5H5N Pyridine 9.383 9.493 -0.110
HCl Hydrogen chloride 2.412 2.515 -0.103
CH3F Methyl fluoride 2.440 2.540 -0.100
CF3Cl Methane, chlorotrifluoro- 4.646 4.740 -0.095
O2 Oxygen diatomic 1.479 1.562 -0.082
O2 Oxygen diatomic 1.479 1.562 -0.082
C2H6 Ethane 4.167 4.226 -0.059
NO Nitric oxide 1.644 1.698 -0.054
NO Nitric oxide 1.644 1.698 -0.054
HCOOH Formic acid 3.270 3.319 -0.049
CH3NH2 methyl amine 3.717 3.754 -0.037
CH3NH2 methyl amine 3.717 3.754 -0.037
CH3OH Methyl alcohol 3.046 3.081 -0.034
CH4 Methane 2.415 2.448 -0.033
CH4 Methane 2.415 2.448 -0.033
CO2 Carbon dioxide 2.483 2.507 -0.024
CO Carbon monoxide 1.931 1.953 -0.022
CO Carbon monoxide 1.931 1.953 -0.022
CF4 Carbon tetrafluoride 2.808 2.824 -0.017
N2 Nitrogen diatomic 1.731 1.710 0.021
N2 Nitrogen diatomic 1.731 1.710 0.021
C3H8 Propane 5.985 5.921 0.064
C6H14 Hexane 11.515 11.447 0.068
C5H12 Pentane 9.655 9.579 0.076
PH3 Phosphine 4.342 4.237 0.105
PH3 Phosphine 4.342 4.237 0.105
CH3CH2CH2CH3 Butane 7.815 7.688 0.127
CH3COCH3 Acetone 6.231 6.096 0.134
CH3NHCH3 Dimethylamine 5.602 5.447 0.155
CH3CHO Acetaldehyde 4.461 4.278 0.183
CF2Cl2 difluorodichloromethane 6.578 6.370 0.208
CH2CCH2 allene 5.992 5.690 0.302
CCl4 Carbon tetrachloride 10.470 10.002 0.468
N(CH3)3 Trimethylamine 7.562 7.076 0.486
CFCl3 Trichloromonofluoromethane 8.530 7.931 0.599
SiF4 Silicon tetrafluoride 3.299 2.697 0.603