Theoretical study of the potential energy surface and electric dipole moment of aniline

Abstract The potential energy surface (PES) of aniline was comprehensively investigated at different levels in this paper. The stable conformer of aniline has C S point group while the transition states possess C S and C 2V symmetries. The computed transition states of aniline are highly dependent on the level of the computations including Hartree-Fock, Density functional and Moller–Plesset perturbation theories. The electric dipole moment of the molecule varies by the rotation of the amino group with respect to the phenyl plane, while in the range of 60–120 degrees, the changes of the dipole moment is not noticeable.