National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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

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

Species with point groups that differ from experiment at CCSD(T)/6-31G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
C3 carbon trimer C2v D∞h
C3H7 n-Propyl radical C1 Cs
C3H7 n-Propyl radical C1 Cs
CH3CHO+ acetaldehyde cation Cs C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C6H10 3-Hexyne C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs