return to home page

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

Species with point groups that differ from experiment at CCSD(T)=FULL/6-31G*

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
ZnF+ Zinc monofluoride cation C∞v C2v
ONNO NO dimer C2h C2v
CH3COO- acetate anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
SeO3 selenium trioxide C3v D3h
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs