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Species with point groups that differ from experiment at B3LYPultrafine/3-21G

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h Cs
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs C1
H2ONH3 Water Ammonia Dimer Cs C1
HCNO fulminic acid Cs C∞v
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3