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/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 31.538 39.999 -8.461
Li Lithium atom 20.548 24.330 -3.782
Na Sodium atom 21.650 24.110 -2.459
CS2 Carbon disulfide 6.986 8.749 -1.763
PCl3 Phosphorus trichloride 8.910 10.634 -1.724
Cl2 Chlorine diatomic 3.232 4.610 -1.378
Cl2 Chlorine diatomic 3.233 4.610 -1.377
SiH4 Silane 3.688 4.777 -1.089
CH3Br methyl bromide 4.556 5.610 -1.054
HBr hydrogen bromide 2.573 3.616 -1.043
BrCN Cyanogen bromide 4.790 5.824 -1.034
Br2 Bromine diatomic 5.413 6.431 -1.019
CH3SCH3 Dimethyl sulfide 6.540 7.550 -1.010
H2S Hydrogen sulfide 2.636 3.631 -0.995
H2S Hydrogen sulfide 2.636 3.631 -0.995
CH3Cl Methyl chloride 3.460 4.416 -0.956
CCl4 Carbon tetrachloride 9.071 10.002 -0.932
HCl Hydrogen chloride 1.588 2.515 -0.926
Ar Argon atom 0.788 1.664 -0.876
CH2F2 Methane, difluoro- 2.324 3.200 -0.876
PF3 Phosphorus trifluoride 3.625 4.414 -0.789
PH3 Phosphine 3.474 4.237 -0.762
PH3 Phosphine 3.474 4.237 -0.762
CF3Cl Methane, chlorotrifluoro- 4.074 4.740 -0.666
CH3OCH3 Dimethyl ether 4.508 5.160 -0.652
CH3CH2OH Ethanol 4.473 5.112 -0.639
H Hydrogen atom 0.039 0.667 -0.628
C2H2 Acetylene 2.872 3.487 -0.615
C7H16 heptane 12.682 13.288 -0.605
C3H6 Cyclopropane 5.036 5.640 -0.604
CFCl3 Trichloromonofluoromethane 7.359 7.931 -0.572
C6H14 Hexane 10.892 11.447 -0.555
C2N2 Cyanogen 4.475 5.015 -0.539
C2N2 Cyanogen 4.475 5.015 -0.539
C2H4 Ethylene 3.677 4.188 -0.511
C2H6 Ethane 3.717 4.226 -0.509
H2CO Formaldehyde 2.278 2.770 -0.492
H2CO Formaldehyde 2.278 2.770 -0.491
NH3 Ammonia 1.621 2.103 -0.482
NH3 Ammonia 1.621 2.103 -0.482
C5H12 Pentane 9.107 9.579 -0.471
C Carbon atom 1.295 1.760 -0.465
H2O Water 1.042 1.501 -0.459
C2H6 Ethane 3.780 4.226 -0.447
HCN Hydrogen cyanide 2.149 2.593 -0.444
HCN Hydrogen cyanide 2.149 2.593 -0.444
C8H18 Octane 14.481 14.922 -0.441
C5H5N Pyridine 9.061 9.493 -0.432
CH3NH2 methyl amine 3.327 3.754 -0.426
CH3NH2 methyl amine 3.327 3.754 -0.426
HD Deuterium hydride 0.372 0.791 -0.419
CH4 Methane 2.032 2.448 -0.416
CH4 Methane 2.032 2.448 -0.416
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
B Boron atom 2.621 3.030 -0.409
NO2 Nitrogen dioxide 2.506 2.910 -0.404
N2O Nitrous oxide 2.602 2.998 -0.395
N2O Nitrous oxide 2.602 2.998 -0.395
CH3CH2CH2CH3 Butane 7.293 7.688 -0.395
CH3F Methyl fluoride 2.161 2.540 -0.379
CH3OH Methyl alcohol 2.704 3.081 -0.377
CH3OH Methyl alcohol 2.704 3.081 -0.377
SO2 Sulfur dioxide 3.512 3.882 -0.371
N Nitrogen atom 0.746 1.100 -0.354
CH3CH2CH2CH3 Butane 7.335 7.688 -0.353
C3H8 Propane 5.569 5.921 -0.352
C6H5F Fluorobenzene 9.856 10.200 -0.344
O Oxygen atom 0.480 0.802 -0.322
O2 Oxygen diatomic 1.246 1.562 -0.316
HCOOH Formic acid 3.007 3.319 -0.312
CO2 Carbon dioxide 2.224 2.507 -0.283
PF5 Phosphorus pentafluoride 3.669 3.948 -0.278
CH3NHCH3 Dimethylamine 5.172 5.447 -0.275
NO Nitric oxide 1.437 1.698 -0.261
NO Nitric oxide 1.437 1.698 -0.261
O2 Oxygen diatomic 1.309 1.562 -0.253
O2 Oxygen diatomic 1.309 1.562 -0.253
CH3COCH3 Acetone 5.881 6.096 -0.215
F Fluorine atom 0.345 0.557 -0.212
CF4 Carbon tetrafluoride 2.617 2.824 -0.207
CO Carbon monoxide 1.767 1.953 -0.186
CO Carbon monoxide 1.767 1.953 -0.186
CH2CCH2 allene 5.509 5.690 -0.181
H2+ Hydrogen cation 0.314 0.469 -0.155
N2 Nitrogen diatomic 1.556 1.710 -0.154
N2 Nitrogen diatomic 1.556 1.710 -0.154
He Helium atom 0.057 0.208 -0.151
CH3CHO Acetaldehyde 4.162 4.278 -0.116
Ne Neon atom 0.268 0.381 -0.113
Ne Neon atom 0.268 0.381 -0.113
N(CH3)3 Trimethylamine 7.122 7.076 0.047
CO Carbon monoxide 2.161 1.953 0.208
SiF4 Silicon tetrafluoride 3.078 2.697 0.381
Be Beryllium atom 6.404 5.600 0.804
Be Beryllium atom 6.404 5.600 0.804