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 CCD/cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
BeOH beryllium hydroxide Cs C∞v
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs