return to home page

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
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
H2OH2CO water formaldehyde dimer Cs C1
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3OOCH3 dimethylperoxide C2h C2
SO3- Sulfur trioxide anion D3h C3v
SeO3 selenium trioxide C3v D3h
C4F4 tetrafluorcyclobutadiene C2h D4h