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

Table 1

Calculated bond lengths (angstrom) of oxazole.

Bond length	AB initio/HF (6-31G**)	DFT/B3LYP (6-31G**)
O–C2	1.329	1.391
C2–N	1.268	1.301
N–C4	1.388	1.417
C4–C5	1.33	1.353
C5–O	1.355	1.404