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 B3LYP/6-311G**

species name calculated experimental difference
NaLi lithium sodium 31.430 39.999 -8.569
Li Lithium atom 21.025 24.330 -3.305
Na Sodium atom 20.928 24.110 -3.181
PCl3 Phosphorus trichloride 8.063 10.634 -2.571
CS2 Carbon disulfide 6.298 8.749 -2.451
CCl4 Carbon tetrachloride 7.764 10.002 -2.238
HI Hydrogen iodide 3.241 5.453 -2.212
Cl2 Chlorine diatomic 2.679 4.610 -1.931
Cl2 Chlorine diatomic 2.679 4.610 -1.931
BrCN Cyanogen bromide 4.016 5.824 -1.808
CFCl3 Trichloromonofluoromethane 6.176 7.931 -1.754
CF2Cl2 difluorodichloromethane 4.631 6.370 -1.740
CH3Br methyl bromide 3.901 5.610 -1.709
CF3Cl Methane, chlorotrifluoro- 3.188 4.740 -1.552
PF3 Phosphorus trifluoride 2.904 4.414 -1.511
CH3SCH3 Dimethyl sulfide 6.082 7.550 -1.469
Cl Chlorine atom 0.722 2.180 -1.458
C6H5F Fluorobenzene 8.762 10.200 -1.438
C5H5N Pyridine 8.063 9.493 -1.430
CH3Cl Methyl chloride 3.141 4.416 -1.275
H2S Hydrogen sulfide 2.364 3.631 -1.266
H2S Hydrogen sulfide 2.364 3.631 -1.266
CH2F2 Methane, difluoro- 1.952 3.200 -1.248
HCl Hydrogen chloride 1.343 2.515 -1.172
PF5 Phosphorus pentafluoride 2.796 3.948 -1.152
Ar Argon atom 0.522 1.664 -1.142
C2H2 Acetylene 2.458 3.487 -1.029
SO2 Sulfur dioxide 2.864 3.882 -1.019
C2N2 Cyanogen 3.998 5.015 -1.017
C2N2 Cyanogen 3.998 5.015 -1.017
NO2 Nitrogen dioxide 1.955 2.910 -0.955
CF4 Carbon tetrafluoride 1.922 2.824 -0.902
C2H4 Ethylene 3.299 4.188 -0.889
CH3OCH3 Dimethyl ether 4.287 5.160 -0.873
N2O Nitrous oxide 2.128 2.998 -0.870
N2O Nitrous oxide 2.128 2.998 -0.870
SiH4 Silane 3.925 4.777 -0.852
CH3CH2OH Ethanol 4.268 5.112 -0.844
C3H6 Cyclopropane 4.815 5.640 -0.825
HCOOH Formic acid 2.555 3.319 -0.765
B Boron atom 2.285 3.030 -0.745
C6H14 Hexane 10.711 11.447 -0.737
H2CO Formaldehyde 2.053 2.770 -0.717
H2CO Formaldehyde 2.053 2.770 -0.717
CH2CCH2 allene 4.974 5.690 -0.716
HCN Hydrogen cyanide 1.887 2.593 -0.706
HCN Hydrogen cyanide 1.887 2.593 -0.706
NH3 Ammonia 1.418 2.103 -0.684
NH3 Ammonia 1.418 2.103 -0.684
C Carbon atom 1.076 1.760 -0.684
C8H18 Octane 14.250 14.922 -0.672
O2 Oxygen diatomic 0.896 1.562 -0.666
PH3 Phosphine 3.576 4.237 -0.661
PH3 Phosphine 3.576 4.237 -0.661
CH3NH2 methyl amine 3.102 3.754 -0.652
CH3NH2 methyl amine 3.102 3.754 -0.652
CO2 Carbon dioxide 1.867 2.507 -0.640
H2O Water 0.877 1.501 -0.624
C5H12 Pentane 8.958 9.579 -0.621
CH3COCH3 Acetone 5.482 6.096 -0.615
O2 Oxygen diatomic 0.972 1.562 -0.590
O2 Oxygen diatomic 0.972 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
H Hydrogen atom 0.088 0.667 -0.579
CH3OH Methyl alcohol 2.514 3.081 -0.567
CH3OH Methyl alcohol 2.514 3.081 -0.567
CH3F Methyl fluoride 1.983 2.540 -0.557
CH3NHCH3 Dimethylamine 4.892 5.447 -0.555
C2H6 Ethane 3.697 4.226 -0.529
CH3CH2CH2CH3 Butane 7.164 7.688 -0.524
N Nitrogen atom 0.579 1.100 -0.521
O Oxygen atom 0.286 0.802 -0.516
CH3CH2CH2CH3 Butane 7.224 7.688 -0.464
C2H6 Ethane 3.766 4.226 -0.460
CO Carbon monoxide 1.505 1.953 -0.448
CO Carbon monoxide 1.505 1.953 -0.448
CH3CHO Acetaldehyde 3.836 4.278 -0.442
N2 Nitrogen diatomic 1.279 1.710 -0.431
N2 Nitrogen diatomic 1.279 1.710 -0.431
C3H8 Propane 5.498 5.921 -0.423
F Fluorine atom 0.151 0.557 -0.406
CH4 Methane 2.043 2.448 -0.405
CH4 Methane 2.043 2.448 -0.405
N(CH3)3 Trimethylamine 6.712 7.076 -0.364
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.334
SiF4 Silicon tetrafluoride 2.377 2.697 -0.320
CO Carbon monoxide 1.731 1.953 -0.222
H2+ Hydrogen cation 0.337 0.469 -0.132
He Helium atom 0.095 0.208 -0.113
Be Beryllium atom 6.177 5.600 0.577
Be Beryllium atom 6.177 5.600 0.577