Vibrational frequencies and structural determination of 1,3-dichloro-1,3-diazetidine-2,4-dione.

The normal mode frequencies and corresponding vibrational assignments of 1,3-dichloro-1,3-diazetidine-2,4-dione are examined theoretically using the Gaussian 98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of six types of motion predicted by a group theoretical analysis (C=O stretch, N-C stretch, N-Cl stretch, N-C-N bend, N-Cl bend, and C=O bend) utilizing the C2h symmetry of the molecule. Uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.