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-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
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
HCNO fulminic acid C∞v Cs
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
H2CCCCH2 Butatriene D2h C2h
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h