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Species with point groups that differ from experiment at B1B95/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C3 carbon trimer C2v D∞h
ONNO NO dimer C2h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H8O Cyclopentanone C2 C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h