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Species with point groups that differ from experiment at QCISD/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
NH3NH3 Ammonia Dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
HCNO fulminic acid Cs C∞v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4F4 tetrafluorcyclobutadiene C2h D4h