Abstract
The vibrational levels for two isotopic species of methyl chloride have been calculated in the region 0–3500 cm −1 from the ab initio potential energy surface (PES). The isotopic shift of vibrational levels of molecules 12CH 3 35Cl and 12CH 3 37Cl has been calculated. The correlation consistent basis sets cc-pVTZ and cc-pVQZ are employed to calculate energy values for 7957 and 3758 points correspondingly from a large domain of the nine-dimensional internal coordinate space. The analytic global PES is fitted with the standard deviation of 4.5 cm −1.
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