Computational and experimental study on 7-epicandicandiol isolated from Sideritis niveotomentosa Huber-Morathii

7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber--Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) ¹H- and [sup.13]C-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock and Density Functional Theory methods with the 6-31G(d) basis set, and compared with the experimental data. A detailed interpretations of the infrared and NMR spectra of 7-epicandicandiol are also reported. The results of the calculations were applied to unscaled theoretical wavenumbers of the title compound, which show good agreement with observed spectra. Keywords: terpenes, plants, IR spectrum, DFT, ab-initio