Computational Study of the Electron Spectra of Acetamide and N-methylformamide

The molecular structures of the three conformers of acetamide are first studied by ab initio method of CCSD/cc-pVTZ. Using the optimized geometry of each species, we apply established and/or developing methods to compute several physical properties of acetamide and compare them with available experimental data. The properties include dipole moments, polarizabilities, ionization energies of both valence and core electrons, and absorption spectra of both valence and core electrons. Similar results for N-methylformamide are included for comparison. This work is licensed under a Creative Commons Attribution 4.0 International License .