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

Species with point groups that differ from experiment at B1B95/aug-cc-pVQZ

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
HCN- Hydrogen cyanide anion Cs C∞v
SO3- Sulfur trioxide anion D3h C3v
C6H12O2 Hexanoic acid Cs C1