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
CH3Br methyl bromide 3.838 5.610 -1.772
BrCN Cyanogen bromide 4.087 5.824 -1.737
CFCl3 Trichloromonofluoromethane 6.261 7.931 -1.670
CF2Cl2 difluorodichloromethane 4.701 6.370 -1.669
HBr hydrogen bromide 1.965 3.616 -1.651
CF3Cl Methane, chlorotrifluoro- 3.252 4.740 -1.489
CH3SCH3 Dimethyl sulfide 6.097 7.550 -1.453
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5F Fluorobenzene 8.802 10.200 -1.398
C5H5N Pyridine 8.097 9.493 -1.396
H2S Hydrogen sulfide 2.319 3.631 -1.312
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH3Cl Methyl chloride 3.120 4.416 -1.296
HCl Hydrogen chloride 1.306 2.515 -1.209
CH2F2 Methane, difluoro- 1.995 3.200 -1.205
PF5 Phosphorus pentafluoride 2.904 3.948 -1.043
C2H2 Acetylene 2.444 3.487 -1.043
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
C2H4 Ethylene 3.283 4.188 -0.905
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
C3H6 Cyclopropane 4.841 5.640 -0.799
CH3OCH3 Dimethyl ether 4.380 5.160 -0.779
CH3CH2OH Ethanol 4.344 5.112 -0.768
NH3 Ammonia 1.363 2.103 -0.740
NH3 Ammonia 1.363 2.103 -0.740
SiH4 Silane 4.054 4.777 -0.723
CH2CCH2 allene 4.977 5.690 -0.713
HCOOH Formic acid 2.620 3.319 -0.699
HCN Hydrogen cyanide 1.903 2.593 -0.690
HCN Hydrogen cyanide 1.903 2.593 -0.690
H2O Water 0.813 1.501 -0.688
H2O Water 0.814 1.501 -0.687
H2CO Formaldehyde 2.099 2.770 -0.671
CH3NH2 methyl amine 3.108 3.754 -0.645
CH3NH2 methyl amine 3.108 3.754 -0.645
PH3 Phosphine 3.595 4.237 -0.642
O2 Oxygen diatomic 0.951 1.562 -0.611
O2 Oxygen diatomic 0.951 1.562 -0.611
CO2 Carbon dioxide 1.903 2.507 -0.604
NO Nitric oxide 1.114 1.698 -0.584
C7H16 heptane 12.708 13.288 -0.579
CH3OH Methyl alcohol 2.523 3.081 -0.557
CH3OH Methyl alcohol 2.524 3.081 -0.557
C6H14 Hexane 10.909 11.447 -0.538
CH3F Methyl fluoride 2.005 2.540 -0.534
C2H6 Ethane 3.712 4.226 -0.514
CH3COCH3 Acetone 5.613 6.096 -0.483
C5H12 Pentane 9.120 9.579 -0.459
CH3NHCH3 Dimethylamine 5.000 5.447 -0.448
C2H6 Ethane 3.797 4.226 -0.429
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CH4 Methane 2.038 2.448 -0.410
CH4 Methane 2.039 2.448 -0.409
C8H18 Octane 14.517 14.922 -0.405
CH3CH2CH2CH3 Butane 7.291 7.688 -0.397
CH3CH2CH2CH3 Butane 7.350 7.688 -0.337
C3H8 Propane 5.585 5.921 -0.336
CH3CHO Acetaldehyde 3.957 4.278 -0.321
Ne Neon atom 0.083 0.381 -0.298
SiF4 Silicon tetrafluoride 2.502 2.697 -0.195
N(CH3)3 Trimethylamine 6.903 7.076 -0.172
Be Beryllium atom 6.267 5.600 0.667
Be Beryllium atom 6.267 5.600 0.667