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Species with point groups that differ from experiment at B2PLYP=FULLultrafine/6-31G*

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
C2H6 Ethane D3d :
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3H8 Propane C2v :
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H10O Ethanol, 1,1-dimethyl- Cs C1
C6H6 2,4-Hexadiyne D3h D3d
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H7N Cyclobutanecarbonitrile Cs C1
C4H7NO Ethoxyacetonitrile Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs