A high-resolution infrared study of five bands of 1,2,5-thiadiazole in the range 750-1250 cm-1, together with ab initio and DFT studies

The Fourier transform gas-phase IR spectrum of 1,2,5-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm(-1) in the wavenumber region 750-1250 cm(-1). Five fundamental bands in this region, nu(4)(A(1)), nu(5)(A(1)), nu(11)(B-1), nu(13)(B-1), and nu(14)(B-2), have been analysed by the Watson Hamiltonian model to yield ground-state rotational and quartic centrifugal distortion constants as well as upper-state spectroscopic constants. A global perturbation of the nu(4) level is explained by Fermi resonance with the 2v(15) level which has been located from its resonance effect. Rotational constants, harmonic and anharmonic frequencies have been calculated using a cc-pVTZ basis, at the MP2 and B3LYP methodology levels, and compared with the experimental data. (c) 2005 Elsevier Inc. All rights reserved.