Abstract:The vibrational and conformational properties exhibited by nethyl nitrite (CH3ON~O) were studied by ab initio MO methods (HF-SCF and MP2) using both the 6-31G and 6-311G basis sets without or with the inclusion of diffuse and/or polarization functions. Fully optimized geometries, relative stabilities, dipole moments and harmonic force fields for both the cis and trans conformers of this molecule were determined and the results compared with available experimental data. In agreement with the experimental result… Show more
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