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=FULL/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C3 carbon trimer C2v D∞h
CH3CCH propyne C3v C1
CH3CHO Acetaldehyde Cs C1
C4H6 1-Methylcyclopropene C1 Cs
CH2C(CH3)CH3 1-Propene, 2-methyl- C2v C1
CH3CH(CH3)CH3 Isobutane C3v C1
N(CH3)3 Trimethylamine C3v C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs