Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations

The infrared vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline (4H3CN7CLQ) molecule in the solid phase were download from the NIST Chemistry WebBook. In order to calculate the frequency of molecular vibrations the 4H3CN7CLQ molecule was optimized in the HF and DFT theories in the basic case. All frequencies calculated with HF/6-311G(dp) and DFT/B3LYP/6-311G(dp) were scaled to 0.9085 and 0.9669, respectively. All calculations were not limited and performed on a personal computer using GaussView visualization and GAUSSIAN09 program package. The frequencies values obtained by scaling were compared with the experimental values one by one. Correlation graphs were drawn between experimental and theoretical values. However, some modes of vibration frequencies are also provided. The frequency values obtained from the HF and DFT methods are seen in good agreement with the experimental data.

Keywords:

4-hydroxy-3-cyano-7-chloro-quinoline, IR, HF DFT,

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