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/6-31G

species name calculated experimental difference
NaLi lithium sodium 30.754 39.999 -9.246
Br2 Bromine diatomic 3.125 6.431 -3.306
CS2 Carbon disulfide 5.977 8.749 -2.772
CCl4 Carbon tetrachloride 7.303 10.002 -2.700
CH3Br methyl bromide 3.124 5.610 -2.486
BrCN Cyanogen bromide 3.417 5.824 -2.407
HBr hydrogen bromide 1.232 3.616 -2.384
PCl3 Phosphorus trichloride 8.437 10.634 -2.197
Cl2 Chlorine diatomic 2.428 4.610 -2.182
Cl2 Chlorine diatomic 2.428 4.610 -2.182
C6H5F Fluorobenzene 8.044 10.200 -2.156
CFCl3 Trichloromonofluoromethane 5.845 7.931 -2.086
C5H5N Pyridine 7.435 9.493 -2.058
CF2Cl2 difluorodichloromethane 4.393 6.370 -1.977
CH3SCH3 Dimethyl sulfide 5.642 7.550 -1.908
C7H16 heptane 11.552 13.288 -1.736
C8H18 Octane 13.204 14.922 -1.718
CF3Cl Methane, chlorotrifluoro- 3.025 4.740 -1.716
CH3Cl Methyl chloride 2.811 4.416 -1.605
C6H14 Hexane 9.908 11.447 -1.539
H2S Hydrogen sulfide 2.129 3.631 -1.502
H2S Hydrogen sulfide 2.129 3.631 -1.501
HCl Hydrogen chloride 1.030 2.515 -1.485
C2H2 Acetylene 2.079 3.487 -1.408
CH2F2 Methane, difluoro- 1.842 3.200 -1.358
PF3 Phosphorus trifluoride 3.103 4.414 -1.311
C5H12 Pentane 8.273 9.579 -1.305
C2H4 Ethylene 2.926 4.188 -1.262
C3H6 Cyclopropane 4.385 5.640 -1.255
SiH4 Silane 3.574 4.777 -1.203
CH2CCH2 allene 4.492 5.690 -1.198
C2N2 Cyanogen 3.843 5.015 -1.171
C2N2 Cyanogen 3.844 5.015 -1.171
NH3 Ammonia 0.952 2.103 -1.151
NH3 Ammonia 0.952 2.103 -1.151
CH3CH2OH Ethanol 3.980 5.112 -1.132
CH3OCH3 Dimethyl ether 4.043 5.160 -1.117
CH3CH2CH2CH3 Butane 6.609 7.688 -1.079
NO2 Nitrogen dioxide 1.859 2.910 -1.052
PH3 Phosphine 3.194 4.237 -1.042
CH3CH2CH2CH3 Butane 6.655 7.688 -1.033
CF4 Carbon tetrafluoride 1.816 2.824 -1.008
CH3NH2 methyl amine 2.756 3.754 -0.997
CH3NH2 methyl amine 2.757 3.754 -0.996
CH3COCH3 Acetone 5.100 6.096 -0.996
N2O Nitrous oxide 2.070 2.998 -0.928
N2O Nitrous oxide 2.070 2.998 -0.928
HCN Hydrogen cyanide 1.711 2.593 -0.882
HCOOH Formic acid 2.437 3.319 -0.882
HCN Hydrogen cyanide 1.712 2.593 -0.882
C2H6 Ethane 3.345 4.226 -0.881
CH3NHCH3 Dimethylamine 4.567 5.447 -0.880
C3H8 Propane 5.046 5.921 -0.875
H2CO Formaldehyde 1.938 2.770 -0.832
H2O Water 0.685 1.501 -0.816
H2O Water 0.686 1.501 -0.815
N(CH3)3 Trimethylamine 6.289 7.076 -0.787
C2H6 Ethane 3.440 4.226 -0.786
SO2 Sulfur dioxide 3.115 3.882 -0.767
CH3OH Methyl alcohol 2.339 3.081 -0.741
CH3OH Methyl alcohol 2.340 3.081 -0.741
CH3CHO Acetaldehyde 3.585 4.278 -0.693
CH3F Methyl fluoride 1.847 2.540 -0.693
CO2 Carbon dioxide 1.814 2.507 -0.693
O2 Oxygen diatomic 0.895 1.562 -0.667
O2 Oxygen diatomic 0.895 1.562 -0.667
NO Nitric oxide 1.041 1.698 -0.657
CH4 Methane 1.843 2.448 -0.605
CH4 Methane 1.843 2.448 -0.605
PF5 Phosphorus pentafluoride 3.370 3.948 -0.578
CO Carbon monoxide 1.403 1.953 -0.550
N2 Nitrogen diatomic 1.218 1.710 -0.492
Ne Neon atom 0.035 0.381 -0.346
Be Beryllium atom 5.358 5.600 -0.242
Be Beryllium atom 5.358 5.600 -0.242
SiF4 Silicon tetrafluoride 2.667 2.697 -0.030