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Species with point groups that differ from experiment at HF/6-311+G(3df,2p)

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C4H6O Cyclobutanone C2v Cs
C3H8O2 1,3-Propanediol C1 C2v
C6H10 2-Hexyne Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C6H5CH3 toluene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1