Vibrational frequencies and structural determination of cycloheptatriene

The vibrational frequencies and corresponding normal mode assignments of cycloheptatriene are examined theoretically using the gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of 13 types of motion predicted by a group theoretical analysis (C-H stretch, CC stretch, C-C stretch, in-plane CC-H bend, out-of-plane CC-H bend, CC-C bend, C-C-C bend, CH2 scissors, CH2 rock, CH2 twist, CH2 wag, and ring torsion). Theoretical infrared and Raman intensities are reported. The molecular orbitals and bonding of cycloheptatriene are examined.