IR and Raman spectra of N2H2

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Presentation transcript:

IR and Raman spectra of N2H2 See the experimental spectrum at: www.webbook.nist.gov Consider the cis, trans and iso conformers; use the correct symmetry for each conformer B3LYP/6-31G(d) Use MP2/cc-pVDZ for SP on optimized conformers Calculate IR and Raman spectra; express the normal modes using the internal coordinates; use scaling factors from: http://cccbdb.nist.gov/ Freq(Intmodes) Calculate IR and Raman spectra for the deuterium-substituted molecule Freq(Readiso) 0 1 molecule specification blank line 300.0 1.0 (temperature and pressure) 14 2 Calculate the anharmonic vibrational spectrum Freq(anharm)