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

Species with point groups that differ from experiment at HF/aug-cc-pVQZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
SO3- Sulfur trioxide anion D3h C3v
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H12O2 Hexanoic acid Cs C1