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 B3LYPultrafine/cc-pVTZ

species name calculated experimental difference
PCl3 Phosphorus trichloride 8.916 10.634 -1.718
Cl2 Chlorine diatomic 3.419 4.610 -1.191
PF3 Phosphorus trifluoride 3.280 4.414 -1.134
CH2F2 Methane, difluoro- 2.241 3.200 -0.959
CH3SCH3 Dimethyl sulfide 6.607 7.550 -0.943
CF2Cl2 difluorodichloromethane 5.432 6.370 -0.938
CF3Cl Methane, chlorotrifluoro- 3.814 4.740 -0.926
C5H5N Pyridine 8.601 9.493 -0.892
H2S Hydrogen sulfide 2.785 3.631 -0.846
H2S Hydrogen sulfide 2.785 3.631 -0.845
CFCl3 Trichloromonofluoromethane 7.109 7.931 -0.822
CH3Cl Methyl chloride 3.656 4.416 -0.760
HCl Hydrogen chloride 1.775 2.515 -0.740
SO2 Sulfur dioxide 3.169 3.882 -0.714
NO2 Nitrogen dioxide 2.210 2.910 -0.700
PF5 Phosphorus pentafluoride 3.282 3.948 -0.665
C2N2 Cyanogen 4.393 5.015 -0.621
C2H2 Acetylene 2.867 3.487 -0.620
N2O Nitrous oxide 2.381 2.998 -0.617
C2H4 Ethylene 3.584 4.188 -0.604
C3H6 Cyclopropane 5.093 5.640 -0.547
CH3CH2OH Ethanol 4.591 5.112 -0.522
CH3OCH3 Dimethyl ether 4.657 5.160 -0.503
O2 Oxygen diatomic 1.060 1.562 -0.502
H2CO Formaldehyde 2.291 2.770 -0.478
NH3 Ammonia 1.633 2.103 -0.469
HCOOH Formic acid 2.856 3.319 -0.464
H2O Water 1.053 1.501 -0.448
HCN Hydrogen cyanide 2.148 2.593 -0.445
O2 Oxygen diatomic 1.131 1.562 -0.431
NO Nitric oxide 1.285 1.698 -0.414
CO2 Carbon dioxide 2.139 2.507 -0.369
CH3NH2 methyl amine 3.390 3.754 -0.363
CH3NH2 methyl amine 3.390 3.754 -0.363
CH2CCH2 allene 5.368 5.690 -0.322
CH3F Methyl fluoride 2.227 2.540 -0.313
CH3OH Methyl alcohol 2.786 3.081 -0.295
PH3 Phosphine 3.949 4.237 -0.287
N2 Nitrogen diatomic 1.435 1.710 -0.275
CO Carbon monoxide 1.685 1.953 -0.268
CH3COCH3 Acetone 5.842 6.096 -0.254
C2H6 Ethane 3.994 4.226 -0.232
C7H16 heptane 13.055 13.288 -0.232
Ne Neon atom 0.155 0.381 -0.226
C6H14 Hexane 11.224 11.447 -0.223
C2H6 Ethane 4.035 4.226 -0.191
H2 Hydrogen diatomic 0.597 0.787 -0.191
CH4 Methane 2.262 2.448 -0.186
CH3NHCH3 Dimethylamine 5.269 5.447 -0.178
C5H12 Pentane 9.404 9.579 -0.175
CH3CHO Acetaldehyde 4.130 4.278 -0.148
C3H8 Propane 5.819 5.921 -0.103
CH3CH2CH2CH3 Butane 7.606 7.688 -0.082
N(CH3)3 Trimethylamine 7.170 7.076 0.094