National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for LSDA/6-31G

species name calculated experimental difference
C4H8O2 Butanoic acid 7.174    
NaLi lithium sodium 30.754 39.999 -9.246
CSe2 Carbon diselenide 7.130 11.269 -4.140
PBr3 Phosphorus tribromide 10.416 14.380 -3.963
CH2ClCH2CH3 Propane, 1-chloro- 6.184 10.000 -3.816
CH2ClCH2CH3 Propane, 1-chloro- 6.246 10.000 -3.754
Br2 Bromine diatomic 3.125 6.431 -3.306
C2H3Br vinyl bromide 4.607 7.590 -2.983
BCl3 Borane, trichloro- 5.752 8.700 -2.948
GeCl4 Germanium Tetrachloride 9.552 12.490 -2.938
(CH3)3CC(CH3)3 tetramethylbutane 12.752 15.610 -2.857
AsCl3 Arsenous trichloride 8.659 11.370 -2.711
HCCCl Chloroacetylene 3.468 6.070 -2.601
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.918 8.401 -2.483
C6H4Cl2 1,3-dichlorobenzene 11.275 13.729 -2.455
C5H11Cl Pentane, 1-chloro- 9.583 12.000 -2.417
BrCN Cyanogen bromide 3.417 5.824 -2.407
HBr hydrogen bromide 1.232 3.616 -2.384
H2Se Hydrogen selenide 2.433 4.770 -2.337
H2Se Hydrogen selenide 2.434 4.770 -2.336
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
SiCl4 Silane, tetrachloro- 9.183 11.269 -2.086
C5H12 Propane, 2,2-dimethyl- 8.195 10.240 -2.045
C6H12 hex-1-ene 9.681 11.650 -1.970
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.559 6.499 -1.940
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.946 9.879 -1.934
BeH2 beryllium dihydride 2.413 4.340 -1.927
BeH2 beryllium dihydride 2.413 4.340 -1.927
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.593 6.499 -1.906
C6H10 1-Hexyne 8.997 10.900 -1.903
C2H4S Thiirane 5.045 6.910 -1.865
C5H10 2-Pentene, (E)- 8.112 9.839 -1.728
C5H12O Propane, 1-ethoxy- 9.015 10.680 -1.665
Si2H6 disilane 7.778 9.410 -1.631
C4H2 Diacetylene 5.221 6.811 -1.589
C4H2 Diacetylene 5.221 6.811 -1.589
CH2FCl fluorochloromethane 2.969 4.509 -1.540
OCS Carbonyl sulfide 3.556 5.090 -1.534
C4H6O2 2,3-Butanedione 6.678 8.201 -1.522
C4H6O2 2,3-Butanedione 6.679 8.201 -1.522
H2S Hydrogen sulfide 2.129 3.631 -1.502
H2S Hydrogen sulfide 2.129 3.631 -1.501
C4H6O2 2,3-Butanedione 6.704 8.201 -1.497
HCl Hydrogen chloride 1.030 2.515 -1.485
CH3CCCH3 2-Butyne 6.044 7.480 -1.437
C4H10O 2-Butanol, (.+/-.)- 7.134 8.570 -1.435
CHOCHCHCH3 2-Butenal 7.086 8.500 -1.413
CH2CO Ketene 2.999 4.400 -1.401
C4H4O2 2-Oxetanone, 4-methylene- 6.617 8.000 -1.383
C5H9N Propanenitrile, 2,2-dimethyl- 8.220 9.591 -1.371
CH3CHCHCH3 2-Butene, (E)- 6.552 7.880 -1.328
PF3 Phosphorus trifluoride 3.103 4.414 -1.311
O3 Ozone 1.811 3.079 -1.268
O3 Ozone 1.812 3.079 -1.267
C4H5N (E)-2-Butenenitrile 6.990 8.201 -1.210
SiH4 Silane 3.573 4.777 -1.205
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
C3H7ONO Propyl nitrite 7.341 8.500 -1.159
NH3 Ammonia 0.952 2.103 -1.151
NH3 Ammonia 0.952 2.103 -1.151
CH3CF3 Ethane, 1,1,1-trifluoro- 3.302 4.400 -1.098
C3H7ONO Propyl nitrite 7.440 8.500 -1.060
GeF4 Germanium tetrafluoride 2.995 4.050 -1.055
NO2 Nitrogen dioxide 1.858 2.910 -1.052
NO2 Nitrogen dioxide 1.859 2.910 -1.052
PH3 Phosphine 3.194 4.237 -1.042
PH3 Phosphine 3.195 4.237 -1.042
SeF6 Selenium hexafluoride 4.306 5.320 -1.014
N2O Nitrous oxide 2.070 2.998 -0.928
N2O Nitrous oxide 2.070 2.998 -0.928
NF3 Nitrogen trifluoride 1.923 2.810 -0.887
C3H8 Propane 5.046 5.921 -0.876
BF3 Borane, trifluoro- 1.570 2.420 -0.850
H2O Water 0.685 1.501 -0.816
H2O Water 0.686 1.501 -0.815
SO2 Sulfur dioxide 3.115 3.882 -0.767
CH3F Methyl fluoride 1.847 2.540 -0.693
CH3F Methyl fluoride 1.847 2.540 -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
SiF4 Silicon tetrafluoride 2.667 3.319 -0.652
FCN Cyanogen fluoride 1.919 2.550 -0.631
F2 Fluorine diatomic 0.552 1.160 -0.608
F2 Fluorine diatomic 0.552 1.160 -0.608
CO Carbon monoxide 1.403 1.953 -0.551
CO Carbon monoxide 1.403 1.953 -0.550
HF Hydrogen fluoride 0.292 0.800 -0.509
HF Hydrogen fluoride 0.292 0.800 -0.509
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
B3N3H6 borazine 7.584 8.000 -0.417
Ne Neon atom 0.035 0.381 -0.346
PF5 Phosphorus pentafluoride 3.370 3.650 -0.280
Be Beryllium atom 5.358 5.600 -0.242
Be Beryllium atom 5.358 5.600 -0.242
SF6 Sulfur Hexafluoride 4.355 4.490 -0.135
MgO magnesium oxide 6.376 1.750 4.626
CaO Calcium monoxide 11.676 2.841 8.836