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Species with point groups that differ from experiment at B3LYPultrafine/cc-pVTZ

  Point group
Species Name Experimental Calculated
CH3S thiomethoxy C3v C1
HCNO fulminic acid Cs C∞v
Li2S dilithium sulfide C2v D∞h
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C6H6 2,4-Hexadiyne D3h D3d
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs