return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad point group OR Resources > Bad Calculations > Geometry > Bad point group OR FAQ Help > List > Geometry > Bad point group

Species with point groups that differ from experiment at MP2=FULL/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
C4 Carbon tetramer D∞h C2h
ONNO NO dimer C2h C2v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h