A comparative study different types of building hybrid method DFT, such as B3LYP and M06, to find energetically favorable structures of molecules associates cyanobiphenyl CB5. The initial geometry of the complexes previously obtained using the semi-empirical quantum chemical method AM1. Calculations were made with the 6-31G using software packages HyperChem, Gaussian03 and Gaussian09 on High Performance Computing Complex on the Faculty of Applied Mathematics and Control Processes.