High-resolution infrared and theoretical study of gaseous 1,2,5-selenadiazole in the 600-1400 cm^–1 range

The Fourier transform gas-phase IR spectrum of natural isotopic 1,2,5-selenadiazole, C2H2N2Se, has been recorded with a resolution of ca. 0.0025 cm(-1) in the wavenumber region 600-1400 cm(-1). The three a-type bands, v(2) (A(1)), v(4) (A(1)), v(5) (A(1)), the two b-type bands v(11) (B-1), v(12)(B-1), and the c-type band v(14)(B-2) for each of the isotopologues (C2H2N2Se)-Se-80 and (C2H2N2Se)-Se-78 have been analyzed using the Watson model. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from the fits. The rotational constants, harmonic and anharmonic frequencies, and vibration-rotation constants (alphas, alpha(A,B,C)(v)) have been predicted by quantum chemical calculations using a cc-pVTZ basis at the MP2 and B3LYP methodology levels, and compared with the present experimental data. Although the rotation constants are marginally closer to experiment from the MP2 calculations, in general the B3LYP frequencies and alphas are closer to experiment. (C) 2006 Elsevier Inc. All rights reserved.