@article{article_756992, title={Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)}, journal={International Journal of Chemistry and Technology}, volume={4}, pages={156–161}, year={2020}, DOI={10.32571/ijct.756992}, author={Arıcı, Kani and Yılmaz, Rafet}, keywords={4-Cyanostyrene, Harteree-Fock (HF), density functional theory (DFT), infrared (IR)}, abstract={<div style="text-align:justify;"> <span style="font-size:.9em;">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. </span> </div>}, number={2}, publisher={Rabia ACEMİOĞLU}, organization={Kilis 7 Aralık Üniversitesi BAP birimi}