An Application of Combining DFT Methods to Calculate the Vibrational Frequencies of All Three Conformers of 3-Chloro-1-butene

Journal of the Korean Chemical Society

Min-Joo Lee¹ 

关键词: ÇÕµ¿ ±â¹ý;    Basis Set;    Vibrational Frequency;    3-Chloro-1-Butene;    DFT Calculation;    Combining Technique;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We have determined the basis sets which give the least errors between the calculated and the observed vibrational frequencies. On this purpose we have carried out frequency calculations for the all three conformers of 3-chloro-1-butene with forty-two basis sets and these calculated frequencies were compared with the observed ones. The basis sets which give the least errors are BLYP/6-31G(d), BLYP/6-31G(d,3p) and B3LYP/6-31G(d). The BLYP/6-31G(d) gives the least error as 0.53% for all of the fundamental frequencies and the BLYP/6-31G(d,3p) and B3LYP/6-31G(d) both give the least error of 0.01% for the fundamentals related hydrogen(s) and heavier atoms, respectively. Using the combining technique with the BLYP/6-31G(d,3p) and B3LYP/6-31G(d) we have obtained the errors of 0.01, 0.16 and 0.37% for all of the fundamentals of HE, ME and ClE conformers of 3-chloro-1-butene, respectively.

【 授权许可】

Unknown