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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 BLYP/6-31G(2df,p)

species name calculated experimental difference
NaLi lithium sodium 30.911 39.999 -9.089
CS2 Carbon disulfide 6.859 8.749 -1.890
PCl3 Phosphorus trichloride 9.068 10.634 -1.566
C5H5N Pyridine 8.068 9.493 -1.425
CH3SCH3 Dimethyl sulfide 6.189 7.550 -1.361
C7H16 heptane 12.135 13.288 -1.153
Cl2 Chlorine diatomic 3.496 4.610 -1.114
Cl2 Chlorine diatomic 3.496 4.610 -1.114
C6H14 Hexane 10.394 11.447 -1.053
C2H2 Acetylene 2.441 3.487 -1.046
CCl4 Carbon tetrachloride 8.964 10.002 -1.039
C8H18 Octane 13.887 14.922 -1.035
H2S Hydrogen sulfide 2.620 3.631 -1.011
H2S Hydrogen sulfide 2.620 3.631 -1.011
BrCN Cyanogen bromide 4.828 5.824 -0.996
C2H4 Ethylene 3.212 4.188 -0.976
C3H6 Cyclopropane 4.672 5.640 -0.968
PF3 Phosphorus trifluoride 3.455 4.414 -0.960
SiH4 Silane 3.834 4.777 -0.943
CH3Br methyl bromide 4.675 5.610 -0.935
CH3Cl Methyl chloride 3.491 4.416 -0.925
CH2F2 Methane, difluoro- 2.277 3.200 -0.923
C5H12 Pentane 8.668 9.579 -0.911
CH3CH2OH Ethanol 4.267 5.112 -0.845
CH3OCH3 Dimethyl ether 4.322 5.160 -0.838
CH2CCH2 allene 4.908 5.690 -0.782
HCl Hydrogen chloride 1.734 2.515 -0.781
CH3CH2CH2CH3 Butane 6.907 7.688 -0.781
C2N2 Cyanogen 4.234 5.015 -0.780
C2N2 Cyanogen 4.234 5.015 -0.780
PH3 Phosphine 3.482 4.237 -0.754
PH3 Phosphine 3.482 4.237 -0.754
CF3Cl Methane, chlorotrifluoro- 4.007 4.740 -0.734
CH3CH2CH2CH3 Butane 6.963 7.688 -0.725
CF2Cl2 difluorodichloromethane 5.646 6.370 -0.724
SO2 Sulfur dioxide 3.179 3.882 -0.703
NO2 Nitrogen dioxide 2.217 2.910 -0.693
NO2 Nitrogen dioxide 2.217 2.910 -0.693
HBr hydrogen bromide 2.957 3.616 -0.659
CH3NH2 methyl amine 3.099 3.754 -0.654
CH3NH2 methyl amine 3.099 3.754 -0.654
C2H6 Ethane 3.574 4.226 -0.652
NH3 Ammonia 1.453 2.103 -0.650
NH3 Ammonia 1.453 2.103 -0.650
CH3COCH3 Acetone 5.449 6.096 -0.647
C3H8 Propane 5.279 5.921 -0.642
HCN Hydrogen cyanide 1.959 2.593 -0.634
HCN Hydrogen cyanide 1.959 2.593 -0.634
CH3NHCH3 Dimethylamine 4.829 5.447 -0.618
N2O Nitrous oxide 2.384 2.998 -0.614
N2O Nitrous oxide 2.384 2.998 -0.614
CFCl3 Trichloromonofluoromethane 7.320 7.931 -0.611
H2CO Formaldehyde 2.164 2.770 -0.605
C2H6 Ethane 3.624 4.226 -0.603
HCOOH Formic acid 2.748 3.319 -0.572
Br2 Bromine diatomic 5.866 6.431 -0.565
H2O Water 0.968 1.501 -0.533
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
CH3OH Methyl alcohol 2.598 3.081 -0.483
CH3OH Methyl alcohol 2.599 3.081 -0.482
CH4 Methane 1.989 2.448 -0.459
CH4 Methane 1.989 2.448 -0.459
CH3CHO Acetaldehyde 3.851 4.278 -0.427
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
H2 Hydrogen diatomic 0.374 0.787 -0.414
D2 Deuterium diatomic 0.374 0.783 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NO Nitric oxide 1.294 1.698 -0.404
CH3F Methyl fluoride 2.143 2.540 -0.397
PF5 Phosphorus pentafluoride 3.555 3.948 -0.392
CO2 Carbon dioxide 2.117 2.507 -0.390
CO Carbon monoxide 1.566 1.953 -0.387
CO Carbon monoxide 1.566 1.953 -0.387
O2 Oxygen diatomic 1.194 1.562 -0.368
O2 Oxygen diatomic 1.194 1.562 -0.368
CF4 Carbon tetrafluoride 2.482 2.824 -0.343
N2 Nitrogen diatomic 1.413 1.710 -0.297
N2 Nitrogen diatomic 1.413 1.710 -0.297
H2+ Hydrogen cation 0.318 0.469 -0.151
Ne Neon atom 0.295 0.381 -0.086
CO Carbon monoxide 1.878 1.953 -0.075
SiF4 Silicon tetrafluoride 3.101 2.697 0.404