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 QCISD/6-311G**

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3SiH3 methyl silane C3v Cs
CH3CCH propyne C3v Cs
N2O- Nitrous oxide anion C∞v Cs
CHONH2 formamide Cs C1
N(CH3)3 Trimethylamine C3v Cs
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
AlF3 Aluminum trifluoride D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C2H6N2O Urea, methyl- Cs C1
C4H8O Cyclobutanol Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs