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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h Cs
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
N(CH3)3 Trimethylamine C3v Cs
CH3COCH3 Acetone C2v C2
AlF3 Aluminum trifluoride D3h C2v
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
CH3CCl3 Ethane, 1,1,1-trichloro- C3v Cs
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
C3H6O3 1,3,5-Trioxane C3v C3