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Species with point groups that differ from experiment at B3LYPultrafine/6-31+G**

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
H2OH2O water dimer Cs C1
H2OH2CO water formaldehyde dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2