Molecular structure, IR, Raman and UV-VIS spectra of 2-cyanothiophene and 3-cyanothiophene: A comparative quantum chemical investigation.

Spectroscopic data which are needed for detection of new species in the interstellar medium (ISM) are missing for five- and six-membered ring substituted derivatives. In order to supplement the existing literature information, quantum chemical calculations, including geometrical optimizations, simulated IR, Raman and UV-VIS spectra were carried out for 2-cyanothiophene (2CNT) and 3-cyanothiophene (3CNT). Structures for these molecular species were calculated from M06-2X/6-31G(d,p) computed results in conjunction with corrections for systematic deficiencies of basis sets and empirical adjustments for some geometrical parameters. A complete description of IR and Raman spectra including IR frequency assignment and potential energy distribution (PED) analysis is provided. IR and Raman spectra for deuterated species and UV-VIS spectra for thiophene, 2CNT and 3CNT were analyzed. The present computed molecular data are expected to assist astro-scientists in the search of these species in the ISM.