Abstract
The FT‐IR (4000‐400 cm−1) and Raman (3200‐100 cm−1) spectral measurements have been made for 2‐Methyl‐3‐nitrophenyl isocyanate. Electronic energy, optimized geometry and harmonic vibrational spectra have been computed using ab initio and DFT methods, namely, at RHF/6‐311G* and B3LYP/6‐311G* levels of theory. The methyl, nitro and isocyanate vibrations observed in their characteristic regions, have been accurately computed by the B3LYP/6‐311G* level. Computed low frequencies have been assigned to out‐of‐plane, wagging and torsional vibrations of these groups. A complete assignment of the observed as well as computed spectra has been proposed.
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