Density Functional Studies of 2-(4-bromophenyl)-2-(4-fluorophenylamino) acetonitrile

We have performed extensive theoretical calculations to investigate the structural and vibrational properties of 2- (4bromopheynyl) -2- (4-fluropheynylamino) acetonitrile (1). The molecular geometry, harmonic vibrational frequencies and bonding features of the molecule 1 at the ground state have been studied. The assignment of the fundamental vibrations modes have been done on the basis of the potential energy distribution (PED).