Vibrational frequencies and structural determinations of 1,5-dicarba-closo-Pentaborane (cas 19624-22-7)(5)

Add time:08/31/2019    Source:sciencedirect.com

The normal mode frequencies and corresponding vibrational assignments of 1,5-dicarba-closo-pentaborane(5) are examined theoretically using the gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion predicted by a group theoretical analysis (CH stretch, BH stretch, BB stretch, BC stretch, CH wag, and BH wag) utilizing the D3h symmetry of the molecule. By comparing the vibrational frequencies with IR and Raman spectra available in the literature, a set of scaling factors is derived. Theoretical IR and Raman intensities are reported.

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