Abstract
The normal mode frequencies and corresponding vibrational assignments of chloro-methanetricarbonitrile (CCl(CN) 3) are examined theoretically using the gaussian 98 set of quantum chemistry codes. Each of the vibrational modes is assigned to one of six types of motion predicted by a group theoretical analysis (C≡N stretch, C–C stretch, C–Cl stretch, C–C≡N bend, C–Cl bend, and C–C–C bend) utilizing the C 3 v symmetry of the molecule. Uniform scaling factors are derived for each type of motion. Predicted infrared and Raman intensities are reported. Molecular orbitals and bonding are examined.
Published Version
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