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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at MP2/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
CHONH2 formamide Cs C1
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
NH2CONH2 Urea Cs C2
CHOCH2OH hydroxy acetaldehyde Cs C1
CH3COCH3 Acetone C2v C2
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs