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 HSEh1PBE/6-31G*

species name calculated experimental difference
NaLi lithium sodium 32.788 39.999 -7.211
Li Lithium atom 19.910 24.330 -4.420
PCl3 Phosphorus trichloride 7.570 10.634 -3.064
CCl4 Carbon tetrachloride 7.333 10.002 -2.670
CS2 Carbon disulfide 6.219 8.749 -2.530
C6H5F Fluorobenzene 8.122 10.200 -2.078
C5H5N Pyridine 7.442 9.493 -2.052
C8H18 Octane 12.948 14.922 -1.975
CFCl3 Trichloromonofluoromethane 5.961 7.931 -1.969
C7H16 heptane 11.324 13.288 -1.964
CH3SCH3 Dimethyl sulfide 5.594 7.550 -1.956
Cl2 Chlorine diatomic 2.673 4.610 -1.937
Cl2 Chlorine diatomic 2.673 4.610 -1.937
CF2Cl2 difluorodichloromethane 4.571 6.370 -1.800
C6H14 Hexane 9.711 11.447 -1.736
Br2 Bromine diatomic 4.698 6.431 -1.733
BrCN Cyanogen bromide 4.114 5.824 -1.710
CH3Br methyl bromide 3.922 5.610 -1.688
CF3Cl Methane, chlorotrifluoro- 3.226 4.740 -1.514
C5H12 Pentane 8.108 9.579 -1.470
H2S Hydrogen sulfide 2.165 3.631 -1.465
H2S Hydrogen sulfide 2.165 3.631 -1.465
CH3Cl Methyl chloride 2.959 4.416 -1.457
PF3 Phosphorus trifluoride 2.969 4.414 -1.445
SiH4 Silane 3.351 4.777 -1.426
HBr hydrogen bromide 2.224 3.616 -1.391
C2H2 Acetylene 2.155 3.487 -1.331
C3H6 Cyclopropane 4.375 5.640 -1.265
CH2F2 Methane, difluoro- 1.936 3.200 -1.264
HCl Hydrogen chloride 1.255 2.515 -1.260
CH3OCH3 Dimethyl ether 3.912 5.160 -1.248
C2H4 Ethylene 2.948 4.188 -1.240
CH3CH2OH Ethanol 3.894 5.112 -1.218
CH3CH2CH2CH3 Butane 6.477 7.688 -1.211
PH3 Phosphine 3.053 4.237 -1.183
CH2CCH2 allene 4.515 5.690 -1.175
C2N2 Cyanogen 3.858 5.015 -1.157
C2N2 Cyanogen 3.858 5.015 -1.157
CH3COCH3 Acetone 5.008 6.096 -1.088
Ar Argon atom 0.606 1.664 -1.058
N(CH3)3 Trimethylamine 6.026 7.076 -1.050
SO2 Sulfur dioxide 2.854 3.882 -1.028
CH3NHCH3 Dimethylamine 4.430 5.447 -1.018
PF5 Phosphorus pentafluoride 2.939 3.948 -1.008
B Boron atom 2.036 3.030 -0.994
C3H8 Propane 4.955 5.921 -0.966
CH3NH2 methyl amine 2.806 3.754 -0.947
CH3NH2 methyl amine 2.806 3.754 -0.947
HCOOH Formic acid 2.397 3.319 -0.922
C2H6 Ethane 3.326 4.226 -0.900
NH3 Ammonia 1.212 2.103 -0.891
N2O Nitrous oxide 2.122 2.998 -0.876
N2O Nitrous oxide 2.122 2.998 -0.876
CH3COCH3 Acetone 5.247 6.096 -0.849
HCN Hydrogen cyanide 1.748 2.593 -0.846
H2CO Formaldehyde 1.936 2.770 -0.833
CF4 Carbon tetrafluoride 1.996 2.824 -0.828
C2H6 Ethane 3.398 4.226 -0.828
CH3OH Methyl alcohol 2.314 3.081 -0.767
CH3OH Methyl alcohol 2.314 3.081 -0.767
CH3CHO Acetaldehyde 3.515 4.278 -0.763
H2O Water 0.758 1.501 -0.743
C Carbon atom 1.017 1.760 -0.743
CO2 Carbon dioxide 1.844 2.507 -0.663
CO2 Carbon dioxide 1.844 2.507 -0.663
CH3F Methyl fluoride 1.894 2.540 -0.646
CH4 Methane 1.834 2.448 -0.614
O2 Oxygen diatomic 0.965 1.562 -0.597
O2 Oxygen diatomic 0.965 1.562 -0.597
NO Nitric oxide 1.127 1.698 -0.571
CO Carbon monoxide 1.416 1.953 -0.537
O2 Oxygen diatomic 1.035 1.562 -0.527
N2 Nitrogen diatomic 1.269 1.710 -0.441
CO Carbon monoxide 1.548 1.953 -0.405
SiF4 Silicon tetrafluoride 2.490 2.697 -0.207
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.428 5.600 -0.172