Vibrational frequencies and structural determination of cycloheptatriene

摘要: Abstract The vibrational frequencies and corresponding normal mode assignments of cycloheptatriene are examined theoretically using the gaussian 98 set quantum chemistry codes. All modes were successfully assigned to one 13 types motion predicted by a group theoretical analysis (C–H stretch, C C–C in-plane C–H bend, out-of-plane C–C–C CH 2 scissors, rock, twist, wag, ring torsion). Theoretical infrared Raman intensities reported. molecular orbitals bonding examined.