Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

Table 3

Dihedral angles in degree.

Dihedral angles	AB initio/HF (6-31G**)	DFT/B3LYP (6-31G**)
O1–C2–N3–C4	8.426	7.997
C2–N3–C4–C5	0.001	0.381
N3–C4–C5–O1	0.001	0.126
C4–C5–O1–C2	5.015	3.021
C5–O1–C2–N3	2.483	4.325