National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/6-31G*

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer Cs C2h
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs