Accurate vibrational spectra and reaction mechanism of the reaction of atomic hydrogen with acetonitrile

The reaction of atomic hydrogen with acetonitrile has been studied extensively at the B3LYP/6-311++G** level. The potential energy surface with zero-point energy correction is drawn. All reaction channels are fully investigated with the vibrational mode analysis to reveal the reaction mechanism. From the calculations, we conclude that the C-addition path is the most favorable and the major products are HCN, CH4 and C2H6.