The terahertz (THz) spectra of nicotinic acid, nicotinamide and nicotine were studied at room temperature. The time-domain THz spectra were measured. The frequency-domain spectra were obtained by fast Fourier transform (FFT). The spectral response and the dispersive relationship of refractive index in THz spectral range were obtained. The results show that the samples have obvious spectral response in THz spectral range except nicotine. The corresponding stimulated spectra were given by using density functional theory (DFT) method for both nicotinamide and nicotinic acid. The origin of the absorption peaks of nicotinic acid and nicotinamide was explored. It is thought that the absorption peak of nicotinic acid is caused by the torsion and wagging of the molecule, but the absorption peaks of nicotinamide (except 1.93 THz) are caused by intermolecular or phonon mode. It was shown that the molecule structure and vibrational modes of nicotinic acid and nicotinamide can be analyzed by the combination of simulation and experimental results.