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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
H2OH2O water dimer Cs C1
CH3S thiomethoxy C3v C1
HCCO ketenyl radical C∞v Cs
CHCCH2CH3 1-Butyne Cs C1
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3OOCH3 dimethylperoxide C2h C2
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C4H6O Cyclobutanone C2v Cs
C5H8O Cyclopentanone C2 C1
C4F4 tetrafluorcyclobutadiene C2h D4h