Ab initio studies on vibrational spectra of XSO2NCO (X = F,Cl): harmonic force fields and frequency assignments

The harmonic vibrational force fields and the IR spectrum of XSO2NCO (X= F, C1) molecules have been studied usingab initio HF/SCF method with the 6-31G’ basis set. Theab initio harmonic force fields are scaled empirically using the scaled quantum mechanical (SQM) method of Pulay. A set of scale factors are optimized by the least-squares fitting to the experimental frequencies of FSO2NCO and then are transferred to CISO2NCO to give ana priori prediction of its fundamental frequencies. The average deviations between the theoretical frequencies and the experimental values for FSO2NCO and C1SO2NCO are 3 and 5 cm-1, respectively. The assignments of the fundamentals for these two molecules are also made atcording to the potential energy distributions and theab initio IR intensities