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
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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 QCISD/cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
BeOH beryllium monohydroxide Cs C∞v
H2OH2O water dimer Cs C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
C4H6 1-Methylcyclopropene C1 Cs
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs