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 PBEPBE/6-311G**

species name calculated experimental difference
NaLi lithium sodium 32.996 39.999 -7.004
Li Lithium atom 21.364 24.330 -2.966
CS2 Carbon disulfide 6.313 8.749 -2.436
PCl3 Phosphorus trichloride 8.308 10.634 -2.326
HI Hydrogen iodide 3.281 5.453 -2.172
CCl4 Carbon tetrachloride 7.998 10.002 -2.004
Cl2 Chlorine diatomic 2.639 4.610 -1.971
Cl2 Chlorine diatomic 2.639 4.610 -1.971
BrCN Cyanogen bromide 4.149 5.824 -1.674
CH3Br methyl bromide 3.940 5.610 -1.670
CF2Cl2 difluorodichloromethane 4.794 6.370 -1.577
CFCl3 Trichloromonofluoromethane 6.372 7.931 -1.559
Cl Chlorine atom 0.727 2.180 -1.453
CF3Cl Methane, chlorotrifluoro- 3.324 4.740 -1.417
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
CH3SCH3 Dimethyl sulfide 6.210 7.550 -1.340
H2S Hydrogen sulfide 2.393 3.631 -1.238
H2S Hydrogen sulfide 2.393 3.631 -1.238
CH3Cl Methyl chloride 3.182 4.416 -1.234
C5H5N Pyridine 8.281 9.493 -1.213
C6H5F Fluorobenzene 9.015 10.200 -1.185
HCl Hydrogen chloride 1.353 2.515 -1.162
CH2F2 Methane, difluoro- 2.048 3.200 -1.152
Ar Argon atom 0.524 1.664 -1.140
C2H2 Acetylene 2.501 3.487 -0.986
NO2 Nitrogen dioxide 1.979 2.910 -0.931
SO2 Sulfur dioxide 2.959 3.882 -0.923
PF5 Phosphorus pentafluoride 3.032 3.948 -0.916
C2N2 Cyanogen 4.143 5.015 -0.872
C2N2 Cyanogen 4.143 5.015 -0.872
C2H4 Ethylene 3.357 4.188 -0.831
N2O Nitrous oxide 2.175 2.998 -0.822
N2O Nitrous oxide 2.175 2.998 -0.822
CF4 Carbon tetrafluoride 2.031 2.824 -0.793
B Boron atom 2.292 3.030 -0.738
C3H6 Cyclopropane 4.933 5.640 -0.707
CH3OCH3 Dimethyl ether 4.472 5.160 -0.688
Na Sodium atom 23.426 24.110 -0.683
CH3CH2OH Ethanol 4.431 5.112 -0.682
SiH4 Silane 4.110 4.777 -0.667
C Carbon atom 1.095 1.760 -0.665
HCN Hydrogen cyanide 1.933 2.593 -0.661
HCN Hydrogen cyanide 1.933 2.593 -0.661
NH3 Ammonia 1.468 2.103 -0.635
NH3 Ammonia 1.468 2.103 -0.635
HCOOH Formic acid 2.687 3.319 -0.633
H2CO Formaldehyde 2.137 2.770 -0.633
CH2CCH2 allene 5.064 5.690 -0.626
H2O Water 0.908 1.501 -0.593
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
PH3 Phosphine 3.655 4.237 -0.581
PH3 Phosphine 3.655 4.237 -0.581
H Hydrogen atom 0.088 0.667 -0.578
CO2 Carbon dioxide 1.931 2.507 -0.576
NO Nitric oxide 1.125 1.698 -0.573
NO Nitric oxide 1.125 1.698 -0.573
CH3NH2 methyl amine 3.208 3.754 -0.545
CH3NH2 methyl amine 3.208 3.754 -0.545
O Oxygen atom 0.291 0.802 -0.511
N Nitrogen atom 0.597 1.100 -0.503
CH3F Methyl fluoride 2.057 2.540 -0.483
CH3OH Methyl alcohol 2.608 3.081 -0.473
CH3OH Methyl alcohol 2.608 3.081 -0.473
C2H6 Ethane 3.792 4.226 -0.434
CO Carbon monoxide 1.542 1.953 -0.411
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
N2 Nitrogen diatomic 1.303 1.710 -0.407
F Fluorine atom 0.152 0.557 -0.405
CH3COCH3 Acetone 5.715 6.096 -0.381
CH3NHCH3 Dimethylamine 5.088 5.447 -0.359
C2H6 Ethane 3.868 4.226 -0.358
C6H14 Hexane 11.091 11.447 -0.357
CH4 Methane 2.093 2.448 -0.355
CH4 Methane 2.093 2.448 -0.355
HD Deuterium hydride 0.459 0.791 -0.332
H2 Hydrogen diatomic 0.459 0.787 -0.328
H2 Hydrogen diatomic 0.459 0.787 -0.328
D2 Deuterium diatomic 0.459 0.783 -0.324
C5H12 Pentane 9.265 9.579 -0.314
CH3CH2CH2CH3 Butane 7.395 7.688 -0.293
CH3CHO Acetaldehyde 4.010 4.278 -0.269
C3H8 Propane 5.669 5.921 -0.253
CH3CH2CH2CH3 Butane 7.461 7.688 -0.227
CO Carbon monoxide 1.742 1.953 -0.211
C8H18 Octane 14.778 14.922 -0.144
H2+ Hydrogen cation 0.339 0.469 -0.131
SiF4 Silicon tetrafluoride 2.584 2.697 -0.112
He Helium atom 0.097 0.208 -0.112
N(CH3)3 Trimethylamine 7.002 7.076 -0.073
Be Beryllium atom 6.165 5.600 0.565
Be Beryllium atom 6.165 5.600 0.565