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 HF/6-31G**

species name calculated experimental difference
NaLi lithium sodium 34.798 39.999 -5.201
PCl3 Phosphorus trichloride 7.041 10.634 -3.593
CCl4 Carbon tetrachloride 6.933 10.002 -3.069
CS2 Carbon disulfide 6.258 8.749 -2.491
C6H5F Fluorobenzene 7.820 10.200 -2.380
C8H18 Octane 12.549 14.922 -2.373
CFCl3 Trichloromonofluoromethane 5.607 7.931 -2.324
C7H16 heptane 10.997 13.288 -2.291
C5H5N Pyridine 7.208 9.493 -2.285
CF2Cl2 difluorodichloromethane 4.267 6.370 -2.103
CH3SCH3 Dimethyl sulfide 5.530 7.550 -2.020
C6H14 Hexane 9.451 11.447 -1.996
BrCN Cyanogen bromide 3.917 5.824 -1.907
Cl2 Chlorine diatomic 2.741 4.610 -1.869
Cl2 Chlorine diatomic 2.741 4.610 -1.869
CF3Cl Methane, chlorotrifluoro- 2.974 4.740 -1.767
PF3 Phosphorus trifluoride 2.693 4.414 -1.722
CH3Br methyl bromide 3.933 5.610 -1.677
C5H12 Pentane 7.916 9.579 -1.663
Br2 Bromine diatomic 4.773 6.431 -1.658
Li Lithium atom 22.694 24.330 -1.636
SiH4 Silane 3.143 4.777 -1.635
H2S Hydrogen sulfide 2.162 3.631 -1.468
H2S Hydrogen sulfide 2.162 3.631 -1.468
CH3Cl Methyl chloride 2.961 4.416 -1.455
HBr hydrogen bromide 2.173 3.616 -1.442
PF5 Phosphorus pentafluoride 2.516 3.948 -1.432
CH3OCH3 Dimethyl ether 3.750 5.160 -1.410
C2N2 Cyanogen 3.623 5.015 -1.392
C2N2 Cyanogen 3.623 5.015 -1.392
CH2F2 Methane, difluoro- 1.808 3.200 -1.392
CH3CH2OH Ethanol 3.756 5.112 -1.356
C2H2 Acetylene 2.152 3.487 -1.335
CH3CH2CH2CH3 Butane 6.356 7.688 -1.332
N(CH3)3 Trimethylamine 5.777 7.076 -1.299
CH3CH2CH2CH3 Butane 6.394 7.688 -1.294
C3H6 Cyclopropane 4.347 5.640 -1.293
CH3COCH3 Acetone 4.806 6.096 -1.291
HCl Hydrogen chloride 1.251 2.515 -1.264
SO2 Sulfur dioxide 2.652 3.882 -1.230
PH3 Phosphine 3.022 4.237 -1.215
PH3 Phosphine 3.022 4.237 -1.215
C2H4 Ethylene 2.998 4.188 -1.190
CH3NHCH3 Dimethylamine 4.271 5.447 -1.176
CH2CCH2 allene 4.554 5.690 -1.136
HCOOH Formic acid 2.185 3.319 -1.134
Ar Argon atom 0.595 1.664 -1.069
C3H8 Propane 4.884 5.921 -1.037
CF4 Carbon tetrafluoride 1.797 2.824 -1.027
CH3NH2 methyl amine 2.730 3.754 -1.023
CH3NH2 methyl amine 2.730 3.754 -1.023
N2O Nitrous oxide 2.016 2.998 -0.981
N2O Nitrous oxide 2.016 2.998 -0.981
NO2 Nitrogen dioxide 1.940 2.910 -0.970
NH3 Ammonia 1.180 2.103 -0.923
NH3 Ammonia 1.180 2.103 -0.923
CH3CHO Acetaldehyde 3.362 4.278 -0.917
H2CO Formaldehyde 1.859 2.770 -0.911
H2CO Formaldehyde 1.859 2.770 -0.911
C2H6 Ethane 3.325 4.226 -0.901
HCN Hydrogen cyanide 1.714 2.593 -0.879
HCN Hydrogen cyanide 1.714 2.593 -0.879
CH3OH Methyl alcohol 2.232 3.081 -0.849
CH3OH Methyl alcohol 2.232 3.081 -0.849
C2H6 Ethane 3.384 4.226 -0.842
CO2 Carbon dioxide 1.708 2.507 -0.799
B Boron atom 2.250 3.030 -0.780
H2O Water 0.721 1.501 -0.780
CH3F Methyl fluoride 1.835 2.540 -0.705
C Carbon atom 1.120 1.760 -0.640
CO Carbon monoxide 1.315 1.953 -0.638
H Hydrogen atom 0.038 0.667 -0.629
SiF4 Silicon tetrafluoride 2.101 2.697 -0.596
CO Carbon monoxide 1.358 1.953 -0.595
CO Carbon monoxide 1.358 1.953 -0.595
CH4 Methane 1.853 2.448 -0.595
CH4 Methane 1.853 2.448 -0.595
NO Nitric oxide 1.111 1.698 -0.587
NO Nitric oxide 1.111 1.698 -0.587
O2 Oxygen diatomic 0.982 1.562 -0.579
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
O2 Oxygen diatomic 1.112 1.562 -0.450
O2 Oxygen diatomic 1.112 1.562 -0.450
O Oxygen atom 0.355 0.802 -0.447
N Nitrogen atom 0.662 1.100 -0.438
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
F Fluorine atom 0.245 0.557 -0.312
Ne Neon atom 0.180 0.381 -0.201
Ne Neon atom 0.180 0.381 -0.201
H2+ Hydrogen cation 0.303 0.469 -0.166
He Helium atom 0.057 0.208 -0.151
Be Beryllium atom 5.594 5.600 -0.006
Be Beryllium atom 5.595 5.600 -0.005
Na Sodium atom 27.615 24.110 3.505