An AB initio prediction of the J = 1-0 transition frequency of HNCH/+1/

Well-correlated molecular electronic wave functions were used to determine the equilibrium structure of HNCH(+), a molecule of interest in interstellar chemistry. HNCH(+) is found to be linear, and the equilibrium rotational constant is 37.21 GHz with an estimated accuracy of greater than 0.2%. The allowance for anharmonicity and nonrigidity corrections leads to a J = 1-0 transition frequency of 74.07 GHz with a likely error range of + or - 0.15 GHz.