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Department of Chemistry, College of Natural Sciences, Changwon National University, Kyungnam 641-773, Korea(Received November 17, 2004) . frequency . 3-chloro-1-butene 42 frequency , frequency . BLYP/6-31G(d), BLYP/6-31G(d,3p), B3LYP/6-31G(d) . frequency BLYP/6-31G(d) 0.53% , BLYP/6-31G(d,3p) B3LYP/6-31G(d) 0.01% . BLYP/6-31G(d,3p) B3LYP/6-31G(d) 3-chloro-1-butene HE, ME, ClE 0.01, 0.16, 0.37% frequency . : , frequency, 3-Chloro-1-butene, DFT , ABSTRACT. We have determined the basis sets which give the least errors between the calculated and the observedvibrational 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. Thebasis 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 thecombining technique with the BLYP/6-31G(d,3p) and B3LYP/6-31G(d) we have obtained the errors of 0.01, 0.16 and0.37% for all of the fundamentals of HE, ME and ClE conformers of 3-chloro-1-butene, respectively.Keywords: Basis Set, Vibrational Frequency, 3-Chloro-1 -Butene, DFT Calculation, Combining Technique

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