Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile - A comparative study

► The vibrational analysis of 4-actetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile were performed. ► The experimental parameters were compared with DFT-B3LYP calculations. ► The effect of -COCH3, -CHO and -OH in the benzonitrile moiety have been analysed. ► The kinetic and thermodynamic stability and chemical hardness of the molecules have been determined. ► The potential energy profile and the molecular electrostatic potential of the molecules were determined.