B-diketonates of different metals have been used in the preparation of some kinds of catalysts [1,2]. In this study, the structure and vibrational spectra of copper (II) heptane- 3,5-dione, Cu(HPD)2, were investigated by density functional theory (DFT) studies. The molecular equilibrium geometry and vibrational wavenumbers of this complex were calculated at the B3LYP/6-311G* level of theory. The calculated geometrical parameters and vibrational wavenumbers were compared with those observed experimentally in the complex and the ligand spectra [3]. The calculated vibrational wavenumbers are in good agreement with the experimental results. Therefore, this level of theory is adequate enough for predicting the structure and vibrational spectra of the complex

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