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In this paper, the equilibrium geometries of two isomers of the newly found compound——nitrosomethanol——have been optimized by ab initio SCF MO method with 3-21G basic setby gradient technique. And the second derivatives of potential energy (i. e. the force constant matrixelements) have been calculated analytically. Hence the entire force fields of the two isomers of nitro-somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres-ponding normal modes were obtained and compared with the experimental values. and the structuresof two isomeric forms of nitrosomethanol are established.
In this paper, the equilibrium geometries of two isomers of the newly found compound - nitrosomethanol - have been optimized by ab initio SCF MO method with 3-21G basic setby gradient technique. And the second derivatives of potential energy (ie the force constant The whole body of fields of the two isomers of nitro-somethanol have been obtained theoretically. The theoretical vibrational frequencies and the corres-ponding normal modes were obtained and compared with the experimental values. and the structures of two isomeric forms of nitrosomethanol are established.