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 PBE1PBE/6-31G*

species name calculated experimental difference
NaLi lithium sodium 32.782 39.999 -7.217
Li Lithium atom 20.281 24.330 -4.049
PCl3 Phosphorus trichloride 7.540 10.634 -3.093
CCl4 Carbon tetrachloride 7.316 10.002 -2.686
CS2 Carbon disulfide 6.223 8.749 -2.525
C6H5F Fluorobenzene 8.114 10.200 -2.086
C5H5N Pyridine 7.435 9.493 -2.059
C8H18 Octane 12.927 14.922 -1.995
CFCl3 Trichloromonofluoromethane 5.950 7.931 -1.981
C7H16 heptane 11.308 13.288 -1.980
CH3SCH3 Dimethyl sulfide 5.586 7.550 -1.964
Cl2 Chlorine diatomic 2.667 4.610 -1.943
CF2Cl2 difluorodichloromethane 4.564 6.370 -1.807
C6H14 Hexane 9.697 11.447 -1.750
Br2 Bromine diatomic 4.686 6.431 -1.746
BrCN Cyanogen bromide 4.108 5.824 -1.716
CH3Br methyl bromide 3.914 5.610 -1.696
CF3Cl Methane, chlorotrifluoro- 3.222 4.740 -1.519
C5H12 Pentane 8.098 9.579 -1.481
H2S Hydrogen sulfide 2.163 3.631 -1.467
CH3Cl Methyl chloride 2.956 4.416 -1.460
PF3 Phosphorus trifluoride 2.965 4.414 -1.450
SiH4 Silane 3.353 4.777 -1.425
HBr hydrogen bromide 2.220 3.616 -1.395
C2H2 Acetylene 2.156 3.487 -1.331
C3H6 Cyclopropane 4.371 5.640 -1.269
CH2F2 Methane, difluoro- 1.934 3.200 -1.266
HCl Hydrogen chloride 1.253 2.515 -1.261
CH3OCH3 Dimethyl ether 3.906 5.160 -1.254
C2H4 Ethylene 2.946 4.188 -1.242
CH3CH2OH Ethanol 3.889 5.112 -1.223
CH3CH2CH2CH3 Butane 6.468 7.688 -1.220
PH3 Phosphine 3.050 4.237 -1.187
CH2CCH2 allene 4.511 5.690 -1.179
C2N2 Cyanogen 3.855 5.015 -1.160
CH3COCH3 Acetone 5.002 6.096 -1.094
N(CH3)3 Trimethylamine 6.016 7.076 -1.060
Ar Argon atom 0.605 1.664 -1.059
SO2 Sulfur dioxide 2.849 3.882 -1.033
CH3NHCH3 Dimethylamine 4.423 5.447 -1.024
PF5 Phosphorus pentafluoride 2.932 3.948 -1.016
B Boron atom 2.017 3.030 -1.013
C3H8 Propane 4.950 5.921 -0.972
NO2 Nitrogen dioxide 1.940 2.910 -0.970
CH3NH2 methyl amine 2.802 3.754 -0.951
HCOOH Formic acid 2.394 3.319 -0.925
C2H6 Ethane 3.323 4.226 -0.903
NH3 Ammonia 1.210 2.103 -0.893
N2O Nitrous oxide 2.122 2.998 -0.876
CH3COCH3 Acetone 5.242 6.096 -0.854
HCN Hydrogen cyanide 1.748 2.593 -0.845
H2CO Formaldehyde 1.934 2.770 -0.835
C2H6 Ethane 3.395 4.226 -0.831
CF4 Carbon tetrafluoride 1.994 2.824 -0.831
CH3OH Methyl alcohol 2.311 3.081 -0.770
CH3CHO Acetaldehyde 3.511 4.278 -0.767
C Carbon atom 1.006 1.760 -0.754
H2O Water 0.757 1.501 -0.744
CO2 Carbon dioxide 1.844 2.507 -0.664
CH3F Methyl fluoride 1.892 2.540 -0.648
CH4 Methane 1.833 2.448 -0.615
O2 Oxygen diatomic 0.964 1.562 -0.598
O2 Oxygen diatomic 0.964 1.562 -0.598
NO Nitric oxide 1.127 1.698 -0.571
CO Carbon monoxide 1.416 1.953 -0.538
O2 Oxygen diatomic 1.033 1.562 -0.528
N Nitrogen atom 0.606 1.100 -0.494
O Oxygen atom 0.354 0.802 -0.448
N2 Nitrogen diatomic 1.269 1.710 -0.441
SiF4 Silicon tetrafluoride 2.488 2.697 -0.209
Be Beryllium atom 5.396 5.600 -0.204