Abstract
The conformational and structural stability of vinyl cyanamide CH2CH–NHCN were investigated by DFT-B3LYP and MP2 calculations with 6-311+G∗∗ basis set. The molecule was predicted to have the planar structure as a result of conjugation effects. The molecule was predicted to exist in the cis (–NCN moiety eclipses the vinyl CC– group) and the trans conformations with the cis being the lower energy form. The cis–trans barrier was calculated to be of about 7kcalmol−1. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of the cis–trans mixture of the molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for both stable conformers of vinyl cyanamide.
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