Density functional calculations on the structure, vibrational frequencies and normal modes of 7-Azaindole

The structure, harmonic frequencies and vibrational mode assignments for 7-Azaindole monomer and its isotopic analogous are calculated using BP86 method employing the 6-31G* basis set. The results of the optimized molecular structure obtained on the basis of these calculations are presented and critically compared with the experimental IR data recorded in gas phase. The Raman and IR spectral data of 7-Azaindole obtained in solid phase have also been included. The normal mode analysis has been carried out for all the modes. The analysis of vibrational data for 7-Azaindole has been qualitative both in terms of assignments as well as the description of the normal modes. Potential energy distribution has been calculated for the perfect assignment of the vibrational modes.