Vibrational frequencies of the ground and lowest excited triplet state of thioformaldehyde h2, d2, and h d

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Abstract
Harmonic vibrational frequencies calculated by ab initio methods with double zeta plus polarization basis sets are reported for the ? and ? states of H2CS, D2CS, and HDCS. These frequencies are scaled to predict as yet unknown experimental values. For the triplet state, vibrational energy levels are given for a double minimum potential in the out‐of‐plane bending coordinate within a rigid bender approximation.