Vibrational frequencies and structural determinations of tetrachlorobutatriene.
The normal mode frequencies and corresponding vibrational assignments of tetrachlorobutatriene in D2h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of the six types of motion (C=C stretch, CCl2 scissors, CCl2 twist, CCl2 wag, CCl2 rock, and C=C=C bend) predicted by a group theoretical analysis. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived.
Jensen
James O
JO
US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. jim.jensen@us.army.mil
D002713:Chlorine / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D009930:Organic Chemicals; D002713:Chlorine