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to be 112°. Molecular mechanics calculations yield a COC bond angle of 111.78°, more in agreement with experimental data.49 In-phase ring stretching vibrational frequencies resulting from Raman spectroscopy for cycloalkanes and cyclic aliphatic ethers have been found to be roughly proportional to the bond angle.47,50 A study on the correlation of planarity of rings with the substitution pattern in chlorinated dibenzodioxin was conducted by Chen, using IR data. 44 The infrared vapor phase spectrum for 2,3,7,8-tetrachlorodibenzodioxin was recorded, and its COC bond angle (a) was calculated from IR data by using mass approximations for the terminal atom in a nonlinear XY2 model and by neglect of the valence force field equations of the symmetric stretch-bending term. Details of these calculations, describing the molecular geometries using IR data for 2,3,7,8-tetrachloro-and other chlorinated dibenzo-

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