Equilibrium structure of methylcyanide

Abstract

The quadratic and cubic force fields of methylcyanide have been calculated at the MP2 and CCSD(T) levels of theory employing a core-valence basis set of triple-zeta quality. Semi-experimental equilibrium structures have then been derived from the experimental ground-state rotational constants available for various isotopologues and the corresponding vibrational corrections calculated from the ab initio force fields. These structures have been found in excellent agreement with the pure ab initio structure calculated at the CCSD(T) level of theory using a basis set of sextuple-zeta quality and including core correlation corrections.