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/3-21G*

species name calculated experimental difference
NaLi lithium sodium 33.726 39.999 -6.274
PCl3 Phosphorus trichloride 7.377 10.634 -3.257
CS2 Carbon disulfide 5.880 8.749 -2.868
CCl4 Carbon tetrachloride 7.288 10.002 -2.714
C6H5F Fluorobenzene 7.543 10.200 -2.657
C5H5N Pyridine 6.932 9.493 -2.561
Br2 Bromine diatomic 4.025 6.431 -2.406
C8H18 Octane 12.568 14.922 -2.354
C7H16 heptane 10.985 13.288 -2.303
CH3SCH3 Dimethyl sulfide 5.331 7.550 -2.219
BrCN Cyanogen bromide 3.695 5.824 -2.129
CFCl3 Trichloromonofluoromethane 5.819 7.931 -2.112
Cl2 Chlorine diatomic 2.523 4.610 -2.087
Cl2 Chlorine diatomic 2.523 4.610 -2.087
CH3Br methyl bromide 3.550 5.610 -2.060
CF2Cl2 difluorodichloromethane 4.317 6.370 -2.054
C6H14 Hexane 9.412 11.447 -2.035
PF3 Phosphorus trifluoride 2.495 4.414 -1.919
CF3Cl Methane, chlorotrifluoro- 2.849 4.740 -1.891
C5H12 Pentane 7.849 9.579 -1.729
HBr hydrogen bromide 1.924 3.616 -1.692
PF5 Phosphorus pentafluoride 2.291 3.948 -1.657
C2N2 Cyanogen 3.417 5.015 -1.598
C2N2 Cyanogen 3.417 5.015 -1.598
C2H2 Acetylene 1.897 3.487 -1.590
CH3Cl Methyl chloride 2.835 4.416 -1.581
H2S Hydrogen sulfide 2.052 3.631 -1.578
H2S Hydrogen sulfide 2.052 3.631 -1.578
C3H6 Cyclopropane 4.141 5.640 -1.499
CH2F2 Methane, difluoro- 1.707 3.200 -1.493
CH2CCH2 allene 4.206 5.690 -1.484
C2H4 Ethylene 2.735 4.188 -1.453
SO2 Sulfur dioxide 2.447 3.882 -1.435
CH3CH2CH2CH3 Butane 6.261 7.688 -1.427
CH3CH2CH2CH3 Butane 6.305 7.688 -1.383
SiH4 Silane 3.403 4.777 -1.374
CH3OCH3 Dimethyl ether 3.811 5.160 -1.348
CH3COCH3 Acetone 4.754 6.096 -1.343
CH3CH2OH Ethanol 3.782 5.112 -1.331
NO2 Nitrogen dioxide 1.588 2.910 -1.323
CF4 Carbon tetrafluoride 1.502 2.824 -1.322
HCl Hydrogen chloride 1.200 2.515 -1.315
N2O Nitrous oxide 1.753 2.998 -1.245
N2O Nitrous oxide 1.753 2.998 -1.245
PH3 Phosphine 3.013 4.237 -1.223
PH3 Phosphine 3.013 4.237 -1.223
N(CH3)3 Trimethylamine 5.854 7.076 -1.222
NH3 Ammonia 0.923 2.103 -1.179
NH3 Ammonia 0.923 2.103 -1.179
CH3NHCH3 Dimethylamine 4.286 5.447 -1.162
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
CH3NH2 methyl amine 2.631 3.754 -1.123
CH3NH2 methyl amine 2.631 3.754 -1.123
HCN Hydrogen cyanide 1.532 2.593 -1.061
HCN Hydrogen cyanide 1.532 2.593 -1.061
C2H6 Ethane 3.181 4.226 -1.045
H2CO Formaldehyde 1.770 2.770 -0.999
C2H6 Ethane 3.259 4.226 -0.967
CH3CHO Acetaldehyde 3.321 4.278 -0.957
CO2 Carbon dioxide 1.555 2.507 -0.953
H2O Water 0.640 1.501 -0.861
H2O Water 0.640 1.501 -0.861
CH3OH Methyl alcohol 2.224 3.081 -0.857
CH3OH Methyl alcohol 2.224 3.081 -0.856
NO Nitric oxide 0.877 1.698 -0.821
NO Nitric oxide 0.877 1.698 -0.821
O2 Oxygen diatomic 0.768 1.562 -0.794
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH4 Methane 1.741 2.448 -0.707
CH4 Methane 1.742 2.448 -0.706
CO Carbon monoxide 1.260 1.953 -0.693
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
SiF4 Silicon tetrafluoride 2.070 2.697 -0.627
Be Beryllium atom 5.897 5.600 0.297
Be Beryllium atom 5.897 5.600 0.297