Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone

► The infrared and Raman spectra of the title compound have been recorded and analyzed. ► Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. ► The synthesis of the compound is reported. ► First hyperpolarizability is high and the title compound may be an attractive object for further studies on non linear optics. ► Potential energy surface scan studies are done for different torsion angles.