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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
BH3- boron trihydride anion C3v D3h
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 Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
CH3S thiomethoxy C3v C1
H2OH2CO water formaldehyde dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
CHCCH2CH3 1-Butyne Cs C1
C3H4O Methylketene Cs C1
H2OHCOOH Water formic acid dimer 1 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
SeO3 selenium trioxide C3v D3h
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C4H6O Cyclobutanone C2v Cs
C5H8O Cyclopentanone C2 C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C6H5CH2CH3 Ethylbenzene C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h