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The results of the DFT and MP2 theoretical investigation of 2-(pyridin-2-yl)-1H-benzimidazole intramolecular dynamics are presented. The structural parameters of 2-(pyridin-2-yl)-1H-benzimidazole conformers were obtained by these methods; barriers of internal rotation were estimated. GIAO-calculated NMR chemical shifts (1 H and 13 C) as obtained at various computational levels are reported for the 2-(pyridin-2-yl)-1H-benzimidazole conformers. The comparative analysis of experimental and computer NMR spectroscopy results revealed that the GIAO method with B3LYP/6-31G(d,p) level of theory and the PCM approach can be used to estimate the NMR 1 H and 13 C spectra parameters of the 2-(pyridin-2-yl)-1H-benzimidazole.