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/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.589 39.999 -8.410
Li Lithium atom 21.317 24.330 -3.013
PCl3 Phosphorus trichloride 7.722 10.634 -2.912
CS2 Carbon disulfide 5.978 8.749 -2.770
Na Sodium atom 21.520 24.110 -2.590
CCl4 Carbon tetrachloride 7.449 10.002 -2.554
Br2 Bromine diatomic 4.204 6.431 -2.227
CFCl3 Trichloromonofluoromethane 5.947 7.931 -1.984
BrCN Cyanogen bromide 3.876 5.824 -1.948
Cl2 Chlorine diatomic 2.692 4.610 -1.918
Cl2 Chlorine diatomic 2.692 4.610 -1.918
CF2Cl2 difluorodichloromethane 4.479 6.370 -1.892
CH3Br methyl bromide 3.793 5.610 -1.817
HBr hydrogen bromide 1.920 3.616 -1.696
CH3SCH3 Dimethyl sulfide 5.894 7.550 -1.656
CF3Cl Methane, chlorotrifluoro- 3.091 4.740 -1.650
C6H5F Fluorobenzene 8.610 10.200 -1.590
C5H5N Pyridine 7.913 9.493 -1.580
PF3 Phosphorus trifluoride 2.869 4.414 -1.545
H2S Hydrogen sulfide 2.242 3.631 -1.388
H2S Hydrogen sulfide 2.242 3.631 -1.388
CH3Cl Methyl chloride 3.081 4.416 -1.334
CH2F2 Methane, difluoro- 1.913 3.200 -1.287
HCl Hydrogen chloride 1.296 2.515 -1.218
SO2 Sulfur dioxide 2.737 3.882 -1.145
C2H2 Acetylene 2.391 3.487 -1.096
Ar Argon atom 0.585 1.664 -1.079
C7H16 heptane 12.211 13.288 -1.077
PF5 Phosphorus pentafluoride 2.872 3.948 -1.076
NO2 Nitrogen dioxide 1.864 2.910 -1.047
C2H4 Ethylene 3.210 4.188 -0.978
CF4 Carbon tetrafluoride 1.850 2.824 -0.975
C6H14 Hexane 10.477 11.447 -0.971
C8H18 Octane 13.955 14.922 -0.967
N2O Nitrous oxide 2.037 2.998 -0.961
N2O Nitrous oxide 2.037 2.998 -0.961
CH3CH2OH Ethanol 4.157 5.112 -0.956
C3H6 Cyclopropane 4.685 5.640 -0.955
CH3OCH3 Dimethyl ether 4.205 5.160 -0.954
HCOOH Formic acid 2.467 3.319 -0.852
CH2CCH2 allene 4.859 5.690 -0.831
C5H12 Pentane 8.754 9.579 -0.825
SiH4 Silane 3.992 4.777 -0.786
B Boron atom 2.258 3.030 -0.772
NH3 Ammonia 1.331 2.103 -0.772
NH3 Ammonia 1.331 2.103 -0.772
PH3 Phosphine 3.474 4.237 -0.762
PH3 Phosphine 3.474 4.237 -0.762
H2CO Formaldehyde 2.008 2.770 -0.761
H2CO Formaldehyde 2.009 2.770 -0.761
HCN Hydrogen cyanide 1.834 2.593 -0.759
HCN Hydrogen cyanide 1.834 2.593 -0.759
CH3NH2 methyl amine 3.003 3.754 -0.751
CH3NH2 methyl amine 3.003 3.754 -0.751
C Carbon atom 1.040 1.760 -0.720
O2 Oxygen diatomic 0.846 1.562 -0.715
H2O Water 0.800 1.501 -0.701
CO2 Carbon dioxide 1.811 2.507 -0.697
CH3CH2CH2CH3 Butane 6.996 7.688 -0.692
CH3NHCH3 Dimethylamine 4.777 5.447 -0.670
O2 Oxygen diatomic 0.915 1.562 -0.647
O2 Oxygen diatomic 0.915 1.562 -0.647
NO Nitric oxide 1.051 1.698 -0.647
NO Nitric oxide 1.051 1.698 -0.647
CH3OH Methyl alcohol 2.446 3.081 -0.634
CH3OH Methyl alcohol 2.447 3.081 -0.634
C2H6 Ethane 3.601 4.226 -0.625
CH3F Methyl fluoride 1.948 2.540 -0.592
H Hydrogen atom 0.095 0.667 -0.572
C2H6 Ethane 3.666 4.226 -0.560
C3H8 Propane 5.368 5.921 -0.554
CH3CHO Acetaldehyde 3.728 4.278 -0.550
N Nitrogen atom 0.551 1.100 -0.549
O Oxygen atom 0.267 0.802 -0.535
N(CH3)3 Trimethylamine 6.550 7.076 -0.526
CO Carbon monoxide 1.432 1.953 -0.521
CO Carbon monoxide 1.432 1.953 -0.521
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.987 2.448 -0.461
CH4 Methane 1.987 2.448 -0.461
F Fluorine atom 0.137 0.557 -0.420
HD Deuterium hydride 0.450 0.791 -0.341
H2 Hydrogen diatomic 0.450 0.787 -0.338
H2 Hydrogen diatomic 0.450 0.787 -0.338
D2 Deuterium diatomic 0.450 0.783 -0.333
Ne Neon atom 0.072 0.381 -0.309
Ne Neon atom 0.072 0.381 -0.309
CO Carbon monoxide 1.670 1.953 -0.283
He Helium atom 0.046 0.208 -0.163
SiF4 Silicon tetrafluoride 2.560 2.697 -0.137
H2+ Hydrogen cation 0.346 0.469 -0.123
Be Beryllium atom 6.193 5.600 0.593