Abstract
Ab initio electronic structure theory has been used to characterize the structure of the ground triplet and lowest singlet excited states of cyanomethylene. The geometries, vibrational frequencies, and heats of formation have been determined using second-order Moller-Plesset perturbation, single and double excitation configuration interaction, and quadratic configuration interaction theory. The heat of formation is predicted with isodesmic reaction and Gaussian-2 theory (G2) for the ground triplet and first excited singlet states of cyanomethylene. For the ground state Δ H f,0 0 is 114.8 ± 2 kcal mol −1 while for the excited single state it is 126.5 ± 2kcal mol −1.
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