The molecular structure and infrared and Raman spectra of SCCCS

The structure, rotational constants, and vibrational spectra of SCCCS have been predicted by ab initio and density functional quantum mechanical methods. Basis sets ranging in size from double-ζ plus polarization (DZP) to triple-ζ plus double polarization, augmented with f functions (TZ2Pf) were employed. Our theoretical results are in agreement with experiments for both the geometrical structure and most of the fundamental frequencies that have been observed. An exception occurs for the SCC bending frequency υ₅, for which the 1966 and 1972 assignments of Bates and Smith appear superior to the 1966 Smith and Leroi Raman assignment, accepted in the definitive recent studies of Holland and Winnewisser. We present results for four isotopomers of SCCCS that have not yet been observed in the laboratory.