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

  Point group
Species Name Experimental Calculated
BH3+ boron trihydride cation D3h C2v
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h Cs
C2H4+ Ethylene cation D2h D2
C2H4+ Ethylene cation D2h D2
H5O2+ Dihydroxonium ion C2 C1
C3 carbon trimer C2v D∞h
C3H3+ cyclopropenyl cation D3h Cs
CO2+ Carbon dioxide cation C∞v D∞h
C4H6 1-Methylcyclopropene C1 Cs
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
SO3- Sulfur trioxide anion D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C6H10 3-Hexyne C2v C2
C7H7+ cycloheptatrienyl cation D7h Cs