The spectroscopic, NMR analysis of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene by density functional method

► The analysis of the bond distance shows that there exist the intermolecular interactions between H4 and S, H3 and O atoms. ► Theoretical vibrational spectra of the title compound were first interpreted by means of PEDs. ► A detailed interpretation of the infrared spectra of the title compound is reported. ► The good correlation between theory and experiment for the 13C and 1H NMR of the title compound.