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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
AlH3 aluminum trihydride D3h :
MgOH magnesium hydroxide C∞v Cs
H2S2 Disulfane C2 :
CH3S thiomethoxy C3v C1
CH3SH Methanethiol Cs :
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
CH2CHCONH2 Acrylamide Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C6H6 2,4-Hexadiyne D3h D3d
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2H4N2O2 Oxalamide C1 C2h
C4H7NO Ethoxyacetonitrile Cs C1
C3H7ONO Propyl nitrite Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs