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Species with point groups that differ from experiment at MP2=FULL/cc-pVTZ

  Point group
Species Name Experimental Calculated
C2H4+ Ethylene cation D2h D2
C3 carbon trimer C2v D∞h
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
C4H6 1-Methylcyclopropene C1 Cs
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone Cs C1