Theoretical Study on the Structure and Vibrational Spectra for4-methyl-3-penten-2-one

Density functional theory BLYP (using Becke's and Lee-Yang-Pars's correlationfunctionals ). ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carriedout to study the structure and vibrational spectra of 4-methyl-3-penten-2-one. The BLYP/6-31G*and scaled HF/6-31G* frequencies correspond well with each other and with availableexperimental assignment of the functional vibrational modes.