A novel organic nonlinear optical crystal, 1-histidine trifluoroacetate (LHTF), has been prepared, and single crystals had been grown by the controlled evaporation of the aqueous solution. Its solubility curve was determined gravimetrically. The structural, physicochemical proper-ties of the grown crystals were characterized by X-ray powder diffraction, infrared spectroscopy and thermal analysis. Density functional theory at the B3LYP/6-31G (d, p) level had been used to compute the first-order hyperpolarizability of LHTF. The optical transmission spectrum and second-harmonic generation were investigated to study its linear and nonlinear optical properties. (c) 2009 Elsevier B.V. All rights reserved.