National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Species with point groups that differ from experiment at MP2/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
CHCCH2CH3 1-Butyne Cs C1
C3H4O Methylketene Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3OOCH3 dimethylperoxide C2h C2
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C5H8O Cyclopentanone C2 C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h