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/6-31G**

species name calculated experimental difference
NaLi lithium sodium 30.862 39.999 -9.137
Li Lithium atom 19.393 24.330 -4.937
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.473 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
C6H5F Fluorobenzene 8.228 10.200 -1.972
C5H5N Pyridine 7.538 9.493 -1.955
Cl2 Chlorine diatomic 2.731 4.610 -1.879
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CFCl3 Trichloromonofluoromethane 6.066 7.931 -1.864
CH3SCH3 Dimethyl sulfide 5.704 7.550 -1.846
C7H16 heptane 11.533 13.288 -1.754
C8H18 Octane 13.188 14.922 -1.735
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
BrCN Cyanogen bromide 4.111 5.824 -1.712
Br2 Bromine diatomic 4.736 6.431 -1.695
CH3Br methyl bromide 3.978 5.610 -1.632
C6H14 Hexane 9.890 11.447 -1.558
CF3Cl Methane, chlorotrifluoro- 3.268 4.740 -1.473
PF3 Phosphorus trifluoride 2.984 4.414 -1.430
H2S Hydrogen sulfide 2.201 3.631 -1.429
H2S Hydrogen sulfide 2.201 3.631 -1.429
HBr hydrogen bromide 2.206 3.616 -1.410
SiH4 Silane 3.378 4.777 -1.399
CH3Cl Methyl chloride 3.021 4.416 -1.394
C5H12 Pentane 8.257 9.579 -1.321
C2H2 Acetylene 2.181 3.487 -1.306
HCl Hydrogen chloride 1.280 2.515 -1.235
CH2F2 Methane, difluoro- 1.973 3.200 -1.227
C3H6 Cyclopropane 4.447 5.640 -1.193
C2H4 Ethylene 2.997 4.188 -1.191
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
CH3OCH3 Dimethyl ether 4.010 5.160 -1.150
PH3 Phosphine 3.091 4.237 -1.145
PH3 Phosphine 3.091 4.237 -1.145
CH3CH2OH Ethanol 3.975 5.112 -1.137
CH2CCH2 allene 4.573 5.690 -1.117
CH3CH2CH2CH3 Butane 6.593 7.688 -1.094
Ar Argon atom 0.607 1.664 -1.057
B Boron atom 1.982 3.030 -1.048
CH3CH2CH2CH3 Butane 6.644 7.688 -1.044
CH3COCH3 Acetone 5.084 6.096 -1.012
SO2 Sulfur dioxide 2.872 3.882 -1.010
PF5 Phosphorus pentafluoride 2.972 3.948 -0.975
NO2 Nitrogen dioxide 1.982 2.910 -0.928
CH3NHCH3 Dimethylamine 4.532 5.447 -0.916
N(CH3)3 Trimethylamine 6.162 7.076 -0.914
HCOOH Formic acid 2.437 3.319 -0.882
N2O Nitrous oxide 2.116 2.998 -0.881
N2O Nitrous oxide 2.116 2.998 -0.881
C3H8 Propane 5.046 5.921 -0.876
CH3NH2 methyl amine 2.881 3.754 -0.873
CH3NH2 methyl amine 2.881 3.754 -0.873
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.395 4.226 -0.832
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
H2CO Formaldehyde 1.964 2.770 -0.806
H2CO Formaldehyde 1.964 2.770 -0.805
C Carbon atom 0.972 1.760 -0.788
C2H6 Ethane 3.464 4.226 -0.762
CH3CHO Acetaldehyde 3.566 4.278 -0.712
H2O Water 0.793 1.501 -0.708
CH3OH Methyl alcohol 2.374 3.081 -0.707
CH3OH Methyl alcohol 2.374 3.081 -0.707
CO2 Carbon dioxide 1.850 2.507 -0.657
H Hydrogen atom 0.039 0.667 -0.628
CH3F Methyl fluoride 1.937 2.540 -0.603
O2 Oxygen diatomic 0.967 1.562 -0.595
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CH4 Methane 1.880 2.448 -0.568
CH4 Methane 1.880 2.448 -0.568
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
N Nitrogen atom 0.582 1.100 -0.518
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
HD Deuterium hydride 0.372 0.791 -0.419
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
D2 Deuterium diatomic 0.372 0.783 -0.411
CO Carbon monoxide 1.642 1.953 -0.311
F Fluorine atom 0.247 0.557 -0.310
Be Beryllium atom 5.313 5.600 -0.287
Be Beryllium atom 5.313 5.600 -0.287
Ne Neon atom 0.182 0.381 -0.199
Ne Neon atom 0.182 0.381 -0.199
SiF4 Silicon tetrafluoride 2.517 2.697 -0.180
H2+ Hydrogen cation 0.314 0.469 -0.155
He Helium atom 0.057 0.208 -0.151