Vibrational frequencies and structural determinations of urazole

The vibrational frequencies and corresponding normal mode assignments of urazole are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion (N--H stretch, C=O stretch, C--N stretch, N--N stretch, N--H bend, C=O bend, N--C--N bend, ring torsion) utilizing the C2 symmetry of the molecule. The molecular orbitals of urazole are examined. The simultaneous double inversion of the amine groups in urazole is also examined.