Vibrational frequencies and structural determinations of maleonitrile

The vibrational frequencies and corresponding normal mode assignments of maleonitrile are examined theoretically using the GAUSSIAN98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion predicted by a group theoretical analysis (C triple bond N stretch, C=C stretch, C-C stretch, C-H stretch, C-H bend, C-C triple bond N bend, C-C triple bond N bend, C-C=C-C torsion) utilizing the C(2v) symmetry of the molecule. The molecular orbitals of maleonitrile are also examined.