return to home page

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

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

  Point group
Species Name Experimental Calculated
CH3S thiomethoxy C3v Cs
HCNO fulminic acid C∞v Cs
ONNO NO dimer C2h C2v
NO3 Nitrogen trioxide D3h C2v
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs