CNDO-2 FORCE-FIELD AND NORMAL COORDINATE ANALYSIS OF 2,6-DIMETHYL-1,5-DEHYDRO-1,2,3-TRIAZOLO-[2,1A]-1,2,3-TRIAZOLE

The quadratic force field of 2,6-dimethyl-1,5-dehydro-1,2,3-triazolo-[2,1a]-1,2,3-triazole has been calculated from CNDO/2 wavefunctions by the force field method. Empirical scaling factors have been applied to obtain frequency fit. Using four different scaling factors, the average deviation between the calculated and experimental frequencies is 18.4 cm-1 for 41 assigned normal modes. The results demonstrate that the CNDO/2 force field method is suitable even for the normal coordinate analysis of relatively large molecules. © 1979.