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/6-311G*

species name calculated experimental difference
NaLi lithium sodium 36.289 39.999 -3.710
PCl3 Phosphorus trichloride 7.192 10.634 -3.442
CCl4 Carbon tetrachloride 7.053 10.002 -2.949
CS2 Carbon disulfide 6.220 8.749 -2.529
CFCl3 Trichloromonofluoromethane 5.591 7.931 -2.340
HI Hydrogen iodide 3.167 5.453 -2.286
CF2Cl2 difluorodichloromethane 4.166 6.370 -2.204
CH3I methyl iodide 5.186 7.325 -2.139
Br2 Bromine diatomic 4.331 6.431 -2.100
BrCN Cyanogen bromide 3.777 5.824 -2.047
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
C6H5F Fluorobenzene 8.236 10.200 -1.964
CF3Cl Methane, chlorotrifluoro- 2.834 4.740 -1.906
C8H18 Octane 13.025 14.922 -1.897
CH3SCH3 Dimethyl sulfide 5.657 7.550 -1.893
C5H5N Pyridine 7.612 9.493 -1.882
CH3Br methyl bromide 3.739 5.610 -1.871
C7H16 heptane 11.418 13.288 -1.870
PF3 Phosphorus trifluoride 2.563 4.414 -1.851
HBr hydrogen bromide 1.906 3.616 -1.710
PF5 Phosphorus pentafluoride 2.276 3.948 -1.671
C6H14 Hexane 9.817 11.447 -1.630
CH2F2 Methane, difluoro- 1.713 3.200 -1.487
H2S Hydrogen sulfide 2.158 3.631 -1.472
H2S Hydrogen sulfide 2.158 3.631 -1.472
CH3Cl Methyl chloride 2.956 4.416 -1.460
CH3OCH3 Dimethyl ether 3.806 5.160 -1.354
C5H12 Pentane 8.226 9.579 -1.353
SiH4 Silane 3.435 4.777 -1.343
C2N2 Cyanogen 3.732 5.015 -1.282
C2N2 Cyanogen 3.732 5.015 -1.282
HCl Hydrogen chloride 1.233 2.515 -1.281
CH3CH2OH Ethanol 3.845 5.112 -1.268
SO2 Sulfur dioxide 2.623 3.882 -1.260
CF4 Carbon tetrafluoride 1.664 2.824 -1.160
Ar Argon atom 0.513 1.664 -1.151
CH3COCH3 Acetone 4.970 6.096 -1.126
HCOOH Formic acid 2.202 3.319 -1.117
C2H2 Acetylene 2.374 3.487 -1.113
C3H6 Cyclopropane 4.542 5.640 -1.098
N(CH3)3 Trimethylamine 5.979 7.076 -1.097
CH3CH2CH2CH3 Butane 6.606 7.688 -1.082
CH3NHCH3 Dimethylamine 4.389 5.447 -1.058
CH3CH2CH2CH3 Butane 6.648 7.688 -1.039
NO2 Nitrogen dioxide 1.893 2.910 -1.018
N2O Nitrous oxide 2.000 2.998 -0.998
N2O Nitrous oxide 2.000 2.998 -0.998
C2H4 Ethylene 3.197 4.188 -0.991
PH3 Phosphine 3.257 4.237 -0.979
PH3 Phosphine 3.257 4.237 -0.979
CH3NH2 methyl amine 2.799 3.754 -0.955
CH3NH2 methyl amine 2.799 3.754 -0.955
H2CO Formaldehyde 1.863 2.770 -0.907
H2CO Formaldehyde 1.863 2.770 -0.907
NH3 Ammonia 1.236 2.103 -0.867
NH3 Ammonia 1.236 2.103 -0.867
C3H8 Propane 5.075 5.921 -0.847
CH3OH Methyl alcohol 2.238 3.081 -0.842
CH3OH Methyl alcohol 2.239 3.081 -0.842
CH2CCH2 allene 4.854 5.690 -0.836
CH3CHO Acetaldehyde 3.459 4.278 -0.819
CO2 Carbon dioxide 1.699 2.507 -0.808
C2H6 Ethane 3.434 4.226 -0.792
HCN Hydrogen cyanide 1.810 2.593 -0.783
HCN Hydrogen cyanide 1.810 2.593 -0.783
H2O Water 0.720 1.501 -0.781
SiF4 Silicon tetrafluoride 1.931 2.697 -0.766
CH3F Methyl fluoride 1.783 2.540 -0.757
C2H6 Ethane 3.493 4.226 -0.734
O2 Oxygen diatomic 0.907 1.562 -0.655
NO Nitric oxide 1.085 1.698 -0.613
NO Nitric oxide 1.085 1.698 -0.613
CO Carbon monoxide 1.385 1.953 -0.568
CH4 Methane 1.885 2.448 -0.563
CH4 Methane 1.885 2.448 -0.563
C Carbon atom 1.222 1.760 -0.538
CO Carbon monoxide 1.429 1.953 -0.525
CO Carbon monoxide 1.429 1.953 -0.525
O2 Oxygen diatomic 1.052 1.562 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
O Oxygen atom 0.295 0.802 -0.507
B Boron atom 2.557 3.030 -0.473
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
N Nitrogen atom 0.667 1.100 -0.433
F Fluorine atom 0.150 0.557 -0.407
Ne Neon atom 0.083 0.381 -0.298
Ne Neon atom 0.083 0.381 -0.298
Li Lithium atom 25.138 24.330 0.808
Be Beryllium atom 6.570 5.600 0.970
Be Beryllium atom 6.570 5.600 0.970
Na Sodium atom 27.991 24.110 3.882