Abstract
Thermodynamics and spectroscopic properties of low-lying isomers of propionamide (C2H5CONH2) have been investigated employing density functional theory and high-level coupled-cluster (CC) method. Isomer 1 (Propionamide) is found to be the thermodynamically most stable, while 2 (N, N-dimethylformamide) and 3 (1-aminopropan-2-one) lie 0.63 and 0.79 eV, respectively above 1 at CCSD/cc-pVTZ level of theory. Spectroscopic parameters such as rotational and centrifugal distortion constants, inertial axis dipole moment components, net dipole moments have been calculated using ωB97XD/cc-pVQZ and ae-CCSD(T)/cc-pVTZ methods. Molecular properties such as ionization potential, electron affinity, chemical potential, electronegativity, global hardness and softness, electrophilicity index, etc. have also been evaluated at ae-CCSD(T)/cc-pVTZ level.
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