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Species with point groups that differ from experiment at B3LYP/6-311+G(3df,2p)

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
CH3COCH3 Acetone C2v C2
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1