3-aminophenol, an organic nonlinear optical material for frequency conversion was prepared by crystallization from aqueous solution XRD pattern reveals that the grown crystal belongs to orthorhombic system having non-centrosymmetric space group of P21ab. Functional groups are identified by analyzing the vibrational spectrum. Decomposition mechanism and melting point of the title compound were found using thermal measurements. The range and percentage of transmittance is determined by recording UV-VIS spectrum. The photoluminescence spectrum explains the transition mechanism of ions. Charge transfer π-electron chromophores are characterized by molecular first hyperpolarizability (second order optical non-linearity) values approaching 1.5509 × 10−30 esu for the title compound, which is nearly 5.3 times greater than that of urea. The hybrid Hartree-Fock exchange-correlation functional is used in conjugation with 3–21 G (d) basis set for hyperpolarizibility calculations. Nonlinear optical (NLO) study using Kurtz and Perry technique have been carried out to confirm the preliminary SHG property. Dielectric measurement was also performed to study the distribution of charges within the crystal. The mechanical strength of crystal is calculated.