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

Abstract

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.

Crystal structure, Hirshfeld surface analysis, conduction mechanism and electrical modulus study of the new organic–inorganic compound [C8H10NO]2HgBr4

“…S.6 †. Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3 † 31–35.…”

“…† Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3. † [31][32][33][34][35] The bands observed at 2968 cm −1 in the IR spectra is associated with the asymmetric stretching vibration of CH 3 . However, the band located at 2867 cm −1 is assigned to the symmetric stretching vibrations of CH 3 .…”