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/aug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 31.836 39.999 -8.164
CH2F2 Methane, difluoro- 2.676 3.200 -0.524
CS2 Carbon disulfide 8.265 8.749 -0.484
PF3 Phosphorus trifluoride 3.944 4.414 -0.470
BrCN Cyanogen bromide 5.565 5.824 -0.259
C3H6 Cyclopropane 5.446 5.640 -0.194
NO2 Nitrogen dioxide 2.770 2.910 -0.140
N2O Nitrous oxide 2.878 2.998 -0.119
H2CO Formaldehyde 2.676 2.770 -0.093
CH3SCH3 Dimethyl sulfide 7.463 7.550 -0.087
CH3CH2OH Ethanol 5.045 5.112 -0.067
CH3OCH3 Dimethyl ether 5.102 5.160 -0.058
HCN Hydrogen cyanide 2.536 2.593 -0.057
C2N2 Cyanogen 4.959 5.015 -0.056
CH3Br methyl bromide 5.554 5.610 -0.056
H2O Water 1.453 1.501 -0.048
SO2 Sulfur dioxide 3.836 3.882 -0.047
O2 Oxygen diatomic 1.523 1.562 -0.039
C2H4 Ethylene 4.151 4.188 -0.036
PCl3 Phosphorus trichloride 10.599 10.634 -0.035
H2+ Hydrogen cation 0.447 0.469 -0.023
C5H5N Pyridine 9.472 9.493 -0.021
SiH4 Silane 4.767 4.777 -0.010
Ne Neon atom 0.373 0.381 -0.008
O2 Oxygen diatomic 1.558 1.562 -0.004
C2H2 Acetylene 3.485 3.487 -0.002
CO Carbon monoxide 1.955 1.953 0.002
Cl2 Chlorine diatomic 4.612 4.610 0.002
HBr hydrogen bromide 3.620 3.616 0.004
NO Nitric oxide 1.713 1.698 0.015
CH3F Methyl fluoride 2.564 2.540 0.024
CF3Cl Methane, chlorotrifluoro- 4.765 4.740 0.025
CH3Cl Methyl chloride 4.445 4.416 0.029
HD Deuterium hydride 0.822 0.791 0.031
H2 Hydrogen diatomic 0.822 0.787 0.034
PF5 Phosphorus pentafluoride 3.983 3.948 0.036
CO2 Carbon dioxide 2.545 2.507 0.038
D2 Deuterium diatomic 0.822 0.783 0.039
HCOOH Formic acid 3.371 3.319 0.052
N2 Nitrogen diatomic 1.765 1.710 0.054
NH3 Ammonia 2.158 2.103 0.055
NH3 Ammonia 2.158 2.103 0.055
C2H6 Ethane 4.289 4.226 0.062
CF4 Carbon tetrafluoride 2.894 2.824 0.070
CH4 Methane 2.523 2.448 0.075
H2S Hydrogen sulfide 3.709 3.631 0.078
C2H6 Ethane 4.307 4.226 0.080
HCl Hydrogen chloride 2.600 2.515 0.086
C6H5F Fluorobenzene 10.288 10.200 0.088
CH3OH Methyl alcohol 3.206 3.081 0.126
CH3NH2 methyl amine 3.905 3.754 0.151
C3H8 Propane 6.134 5.921 0.213
CH3COCH3 Acetone 6.338 6.096 0.241
C5H12 Pentane 9.833 9.579 0.254
C6H14 Hexane 11.710 11.447 0.262
CH3CH2CH2CH3 Butane 7.977 7.688 0.289
CH3CHO Acetaldehyde 4.579 4.278 0.301
C7H16 heptane 13.597 13.288 0.310
Br2 Bromine diatomic 6.770 6.431 0.339
CF2Cl2 difluorodichloromethane 6.714 6.370 0.344
CH3NHCH3 Dimethylamine 5.799 5.447 0.352
PH3 Phosphine 4.619 4.237 0.382
CH2CCH2 allene 6.111 5.690 0.421
C8H18 Octane 15.496 14.922 0.574
CCl4 Carbon tetrachloride 10.602 10.002 0.600
N(CH3)3 Trimethylamine 7.769 7.076 0.693
SiF4 Silicon tetrafluoride 3.437 2.697 0.740
CFCl3 Trichloromonofluoromethane 8.674 7.931 0.743