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 LSDA/6-311G**

species name calculated experimental difference
NaLi lithium sodium 31.098 39.999 -8.901
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
CS2 Carbon disulfide 6.273 8.749 -2.476
Br2 Bromine diatomic 4.165 6.431 -2.266
CCl4 Carbon tetrachloride 7.862 10.002 -2.141
Cl2 Chlorine diatomic 2.587 4.610 -2.023
Cl2 Chlorine diatomic 2.587 4.610 -2.023
BrCN Cyanogen bromide 4.087 5.824 -1.737
CH3Br methyl bromide 3.882 5.610 -1.728
CFCl3 Trichloromonofluoromethane 6.261 7.931 -1.670
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
HBr hydrogen bromide 1.996 3.616 -1.619
CF3Cl Methane, chlorotrifluoro- 3.252 4.740 -1.489
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
CH3SCH3 Dimethyl sulfide 6.187 7.550 -1.363
C5H5N Pyridine 8.170 9.493 -1.323
C6H5F Fluorobenzene 8.878 10.200 -1.322
CH3Cl Methyl chloride 3.166 4.416 -1.250
H2S Hydrogen sulfide 2.416 3.631 -1.215
H2S Hydrogen sulfide 2.416 3.631 -1.215
CH2F2 Methane, difluoro- 2.029 3.200 -1.171
HCl Hydrogen chloride 1.359 2.515 -1.156
PF5 Phosphorus pentafluoride 2.904 3.948 -1.043
C2H2 Acetylene 2.489 3.487 -0.998
SO2 Sulfur dioxide 2.902 3.882 -0.980
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C2N2 Cyanogen 4.090 5.015 -0.925
C2N2 Cyanogen 4.090 5.015 -0.925
CF4 Carbon tetrafluoride 1.972 2.824 -0.853
N2O Nitrous oxide 2.152 2.998 -0.846
N2O Nitrous oxide 2.152 2.998 -0.846
C2H4 Ethylene 3.346 4.188 -0.842
C3H6 Cyclopropane 4.905 5.640 -0.735
CH3OCH3 Dimethyl ether 4.474 5.160 -0.686
CH3CH2OH Ethanol 4.430 5.112 -0.682
HCN Hydrogen cyanide 1.918 2.593 -0.676
HCN Hydrogen cyanide 1.918 2.593 -0.676
HCOOH Formic acid 2.660 3.319 -0.659
NH3 Ammonia 1.445 2.103 -0.658
NH3 Ammonia 1.445 2.103 -0.658
CH2CCH2 allene 5.037 5.690 -0.653
H2CO Formaldehyde 2.134 2.770 -0.635
O2 Oxygen diatomic 0.951 1.562 -0.611
O2 Oxygen diatomic 0.951 1.562 -0.611
H2O Water 0.893 1.501 -0.608
H2O Water 0.893 1.501 -0.608
CO2 Carbon dioxide 1.903 2.507 -0.604
NO Nitric oxide 1.114 1.698 -0.584
NO Nitric oxide 1.114 1.698 -0.584
SiH4 Silane 4.201 4.777 -0.576
CH3NH2 methyl amine 3.196 3.754 -0.558
CH3NH2 methyl amine 3.196 3.754 -0.558
PH3 Phosphine 3.710 4.237 -0.526
PH3 Phosphine 3.710 4.237 -0.526
CH3F Methyl fluoride 2.054 2.540 -0.486
CH3OH Methyl alcohol 2.599 3.081 -0.482
CH3OH Methyl alcohol 2.599 3.081 -0.482
C2H6 Ethane 3.792 4.226 -0.434
CH3COCH3 Acetone 5.681 6.096 -0.416
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CO Carbon monoxide 1.543 1.953 -0.410
C7H16 heptane 12.919 13.288 -0.369
C6H14 Hexane 11.091 11.447 -0.356
C2H6 Ethane 3.876 4.226 -0.350
CH4 Methane 2.101 2.448 -0.347
CH4 Methane 2.102 2.448 -0.346
CH3NHCH3 Dimethylamine 5.108 5.447 -0.339
HD Deuterium hydride 0.480 0.791 -0.311
H2 Hydrogen diatomic 0.480 0.787 -0.308
H2 Hydrogen diatomic 0.480 0.787 -0.308
C5H12 Pentane 9.274 9.579 -0.305
D2 Deuterium diatomic 0.480 0.783 -0.303
CH3CH2CH2CH3 Butane 7.413 7.688 -0.275
CH3CHO Acetaldehyde 4.006 4.278 -0.272
C3H8 Propane 5.686 5.921 -0.236
CH3CH2CH2CH3 Butane 7.477 7.688 -0.211
SiF4 Silicon tetrafluoride 2.502 2.697 -0.195
C8H18 Octane 14.756 14.922 -0.166
H2+ Hydrogen cation 0.360 0.469 -0.110
N(CH3)3 Trimethylamine 7.039 7.076 -0.037
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667