J. Jensen
Jun 10, 2005
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract The vibrational frequencies and corresponding normal mode assignments of cycloheptatriene are examined theoretically using the gaussian 98 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, C C stretch, C–C stretch, in-plane C C–H bend, out-of-plane C C–H bend, C C–C bend, C–C–C bend, CH 2 scissors, CH 2 rock, CH 2 twist, CH 2 wag, and ring torsion). Theoretical infrared and Raman intensities are reported. The molecular orbitals and bonding of cycloheptatriene are examined.