National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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XOlder CCCBDB versions
XIIGeometries
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XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at LSDA/6-311G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
H2OH2O water dimer Cs C1
H2OH2O water dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C2
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H10 3-Hexyne C2v C2
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 3(4H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H6O 2,4-Cyclohexadienone Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
CH3COC6H5 acetophenone C1 Cs