Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

Table 2

Symmetry in molecule at global minimum energy of 1,2-cyclobutanedione and cyclobutanone.

Molecule	Method	Initial symmetry	Higher order point symmetry
Cyclobutanone	B3PW91	C1	Cs
Cyclobutane 1,2-dione	LSDA	Cs	C2v
	MP2	Cs	C2v
	B3LYP	C2	C2v
	B3PW91	C2	C2v