Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)

In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state. After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set. The theoretically calculated vibrational frequencies were multiplied by a scalar factor to correlate to experimental results. These theoretically obtained frequencies were compared exactly with the experimental results of 4-Cyanostyrene. All calculated frequencies were discussed. Finally, the correlation graphs of the theoretical and experimental results were obtained. The results were seen to be quite compatible with each other.

Keywords:

4-Cyanostyrene, Harteree-Fock (HF) density functional theory (DFT), infrared (IR),

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