Vibrational frequencies and structural determination of tetrafluoroformaldazine.
The normal mode frequencies and corresponding vibrational assignments of tetrafluoroformaldazine (F(2)CNNCF(2)) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of nine types of motion predicted by a group theoretical analysis (C-F stretch, C[triple bond]N stretch, N-N stretch, C=C-N bend, CF(2) wag, CF(2) rock CF(2) scissors, CF(2) twist, and C=N-N=C torsion) utilizing the C(2h) symmetry of the molecule. Uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, Aberdeen Proving Ground, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
D005461:Fluorine / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D009930:Organic Chemicals; D005461:Fluorine