Methyl isocyanate: An analysis of the low-J rotational spectrum using the quasi-symmetric top molecule approach

The low-J rotational spectrum of methyl isocyanate (CH₃NCO) has been analyzed in terms of the quasi-symmetric top molecule model, accounting explicitly for the large-amplitude CNC bending motion, and internal and overall rotation. An assignment of 25 J = 1 ← 0 and 2 ← 1 rotational transitions arising from the various CNC bending and torsional states is proposed. The molecule is found to be a nearly freely internally rotating quasi-symmetric top, with a barrier to linearity of the CNCO skeleton of 1049 cm^?1 and an equilibrium CNC valence angle of 140.2°.