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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
CHOCH2OH hydroxy acetaldehyde Cs C1
NH2CONH2 Urea Cs C2
CH3COCH3 Acetone C2v C2
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
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