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 BLYP/STO-3G

species name calculated experimental difference
NaLi lithium sodium 9.322 39.999 -30.678
C8H18 Octane 7.039 14.922 -7.883
C6H14 Hexane 5.216 11.447 -6.231
PCl3 Phosphorus trichloride 4.516 10.634 -6.118
CS2 Carbon disulfide 2.846 8.749 -5.903
CCl4 Carbon tetrachloride 4.258 10.002 -5.745
C5H12 Pentane 4.312 9.579 -5.266
CH3SCH3 Dimethyl sulfide 2.802 7.550 -4.748
C5H5N Pyridine 4.873 9.493 -4.621
CFCl3 Trichloromonofluoromethane 3.555 7.931 -4.376
CH3CH2CH2CH3 Butane 3.394 7.688 -4.293
CH3CH2CH2CH3 Butane 3.420 7.688 -4.268
N(CH3)3 Trimethylamine 3.342 7.076 -3.734
CF2Cl2 difluorodichloromethane 2.802 6.370 -3.569
C3H8 Propane 2.542 5.921 -3.380
Cl2 Chlorine diatomic 1.238 4.610 -3.372
C3H6 Cyclopropane 2.346 5.640 -3.294
SiH4 Silane 1.492 4.777 -3.286
CH3COCH3 Acetone 2.812 6.096 -3.284
CH3Cl Methyl chloride 1.406 4.416 -3.010
CH3NHCH3 Dimethylamine 2.448 5.447 -2.999
CH2CCH2 allene 2.700 5.690 -2.990
CH3OCH3 Dimethyl ether 2.207 5.160 -2.953
CH3CH2OH Ethanol 2.174 5.112 -2.939
PH3 Phosphine 1.403 4.237 -2.833
PH3 Phosphine 1.403 4.237 -2.833
H2S Hydrogen sulfide 0.888 3.631 -2.743
H2S Hydrogen sulfide 0.888 3.631 -2.743
CF3Cl Methane, chlorotrifluoro- 2.046 4.740 -2.694
PF3 Phosphorus trifluoride 1.738 4.414 -2.677
C2N2 Cyanogen 2.378 5.015 -2.637
C2N2 Cyanogen 2.378 5.015 -2.637
C2H4 Ethylene 1.592 4.188 -2.595
C2H6 Ethane 1.671 4.226 -2.555
C2H6 Ethane 1.689 4.226 -2.537
CH3CHO Acetaldehyde 1.910 4.278 -2.368
C2H2 Acetylene 1.125 3.487 -2.362
SO2 Sulfur dioxide 1.613 3.882 -2.270
CH3NH2 methyl amine 1.562 3.754 -2.191
CH3NH2 methyl amine 1.562 3.754 -2.191
CH2F2 Methane, difluoro- 1.143 3.200 -2.057
HCOOH Formic acid 1.483 3.319 -1.836
CH3OH Methyl alcohol 1.303 3.081 -1.778
CH3OH Methyl alcohol 1.303 3.081 -1.778
H2CO Formaldehyde 0.993 2.770 -1.776
NO2 Nitrogen dioxide 1.175 2.910 -1.736
N2O Nitrous oxide 1.292 2.998 -1.706
N2O Nitrous oxide 1.292 2.998 -1.706
HCN Hydrogen cyanide 0.931 2.593 -1.662
HCN Hydrogen cyanide 0.931 2.593 -1.662
CH4 Methane 0.849 2.448 -1.599
CH4 Methane 0.849 2.448 -1.599
PF5 Phosphorus pentafluoride 2.353 3.948 -1.595
CH3F Methyl fluoride 1.004 2.540 -1.536
CF4 Carbon tetrafluoride 1.306 2.824 -1.519
CO2 Carbon dioxide 1.074 2.507 -1.433
NH3 Ammonia 0.707 2.103 -1.396
NH3 Ammonia 0.707 2.103 -1.396
CO Carbon monoxide 0.706 1.953 -1.247
CO Carbon monoxide 0.706 1.953 -1.247
NO Nitric oxide 0.564 1.698 -1.134
NO Nitric oxide 0.564 1.698 -1.134
N2 Nitrogen diatomic 0.646 1.710 -1.064
N2 Nitrogen diatomic 0.646 1.710 -1.064
H2O Water 0.447 1.501 -1.054
SiF4 Silicon tetrafluoride 1.728 2.697 -0.969
CO Carbon monoxide 1.048 1.953 -0.905