Vibrational frequencies and structural determination of trimethylsilylcyanide

摘要: Abstract The normal mode frequencies and corresponding vibrational assignments of trimethylsilylcyanide are examined theoretically using the gaussian 98 set quantum chemistry codes. All modes were successfully assigned to one eight types motion (Si–C stretch, C N C–H C–Si–C bend, Si–C H–C–H CH3 rock, twist) utilizing C3v symmetry molecule. Calculations performed at Hartree–Fock, DFT (B3LYP), MP2 levels theory standard 6-311G** basis. Theoretical results compared against available experimental data.