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Species with point groups that differ from experiment at B3LYP/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 Cs C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
SO3- Sulfur trioxide anion D3h C3v
C6H12O2 Hexanoic acid Cs C1