Scaled quantum mechanical (SQM) force field and theoretical vibrational spectrum for benzonitrile

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Abstract

The complete harmonic force field of benzonitrile has been determined by ab initio Hartree-Fock calculations using a 4-21 Gaussian basis set. As force constants are systematically over-estimated at this level, the directly calculated force field was scaled by empirical factors previously optimized for benzene and HCN. Frequencies calculated from this scaled quantum mechanical (SQM) force field confirm the published experimental assignments for benzonitrile, benzonitrile-p-d and benzonitrile-d5. Aside from the CH (and CD) stretching frequencies, which are strongly affected by anharmonicity, the mean deviation between the observed and calculated frequencies is below 9 cm-1 for each isotopomer. Theoretical i.r. intensities reproduce the main features of the spectra semiquantitatively.

Original languageEnglish
Pages (from-to)845-854
Number of pages10
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume45
Issue number8
DOIs
Publication statusPublished - 1989

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ASJC Scopus subject areas

  • Engineering(all)

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