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

species name calculated experimental difference
NaLi lithium sodium 32.300 39.999 -7.700
CS2 Carbon disulfide 6.851 8.749 -1.897
PCl3 Phosphorus trichloride 8.912 10.634 -1.722
C5H5N Pyridine 8.058 9.493 -1.436
CH3SCH3 Dimethyl sulfide 6.157 7.550 -1.393
CCl4 Carbon tetrachloride 8.827 10.002 -1.176
Cl2 Chlorine diatomic 3.446 4.610 -1.164
Cl2 Chlorine diatomic 3.446 4.610 -1.164
C7H16 heptane 12.125 13.288 -1.162
C6H14 Hexane 10.390 11.447 -1.058
C8H18 Octane 13.875 14.922 -1.047
C2H2 Acetylene 2.459 3.487 -1.028
H2S Hydrogen sulfide 2.627 3.631 -1.003
H2S Hydrogen sulfide 2.627 3.631 -1.003
BrCN Cyanogen bromide 4.842 5.824 -0.981
C3H6 Cyclopropane 4.668 5.640 -0.972
C2H4 Ethylene 3.218 4.188 -0.969
PF3 Phosphorus trifluoride 3.456 4.414 -0.958
CH3Br methyl bromide 4.658 5.610 -0.952
CH3Cl Methyl chloride 3.470 4.416 -0.946
CH2F2 Methane, difluoro- 2.280 3.200 -0.920
C5H12 Pentane 8.666 9.579 -0.913
SiH4 Silane 3.909 4.777 -0.868
CH3CH2OH Ethanol 4.266 5.112 -0.846
CH3OCH3 Dimethyl ether 4.317 5.160 -0.843
CF2Cl2 difluorodichloromethane 5.582 6.370 -0.788
CH2CCH2 allene 4.909 5.690 -0.781
HCl Hydrogen chloride 1.736 2.515 -0.779
CH3CH2CH2CH3 Butane 6.910 7.688 -0.778
CF3Cl Methane, chlorotrifluoro- 3.978 4.740 -0.762
C2N2 Cyanogen 4.255 5.015 -0.760
C2N2 Cyanogen 4.255 5.015 -0.760
PH3 Phosphine 3.508 4.237 -0.729
PH3 Phosphine 3.508 4.237 -0.729
CH3CH2CH2CH3 Butane 6.965 7.688 -0.723
CFCl3 Trichloromonofluoromethane 7.220 7.931 -0.711
SO2 Sulfur dioxide 3.174 3.882 -0.708
NO2 Nitrogen dioxide 2.212 2.910 -0.698
NO2 Nitrogen dioxide 2.213 2.910 -0.698
CH3NH2 methyl amine 3.097 3.754 -0.657
CH3NH2 methyl amine 3.097 3.754 -0.657
NH3 Ammonia 1.449 2.103 -0.654
NH3 Ammonia 1.449 2.103 -0.654
C2H6 Ethane 3.578 4.226 -0.649
CH3COCH3 Acetone 5.452 6.096 -0.645
C3H8 Propane 5.284 5.921 -0.638
HBr hydrogen bromide 2.980 3.616 -0.636
CH3NHCH3 Dimethylamine 4.825 5.447 -0.622
HCN Hydrogen cyanide 1.972 2.593 -0.621
HCN Hydrogen cyanide 1.972 2.593 -0.621
N2O Nitrous oxide 2.385 2.998 -0.613
N2O Nitrous oxide 2.385 2.998 -0.613
Br2 Bromine diatomic 5.825 6.431 -0.606
H2CO Formaldehyde 2.172 2.770 -0.597
C2H6 Ethane 3.630 4.226 -0.596
HCOOH Formic acid 2.746 3.319 -0.574
H2O Water 0.965 1.501 -0.536
N(CH3)3 Trimethylamine 6.545 7.076 -0.531
CH3OH Methyl alcohol 2.597 3.081 -0.483
CH3OH Methyl alcohol 2.598 3.081 -0.483
CH4 Methane 1.997 2.448 -0.451
CH4 Methane 1.997 2.448 -0.451
CH3CHO Acetaldehyde 3.858 4.278 -0.420
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
H2 Hydrogen diatomic 0.379 0.787 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
NO Nitric oxide 1.300 1.698 -0.398
NO Nitric oxide 1.300 1.698 -0.398
PF5 Phosphorus pentafluoride 3.556 3.948 -0.392
CH3F Methyl fluoride 2.150 2.540 -0.390
CO2 Carbon dioxide 2.125 2.507 -0.382
CO Carbon monoxide 1.576 1.953 -0.377
CO Carbon monoxide 1.576 1.953 -0.377
O2 Oxygen diatomic 1.195 1.562 -0.367
O2 Oxygen diatomic 1.195 1.562 -0.367
CF4 Carbon tetrafluoride 2.478 2.824 -0.347
N2 Nitrogen diatomic 1.421 1.710 -0.289
N2 Nitrogen diatomic 1.421 1.710 -0.289
H2+ Hydrogen cation 0.314 0.469 -0.156
CO Carbon monoxide 1.805 1.953 -0.148
SiF4 Silicon tetrafluoride 3.115 2.697 0.418