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TY - JOUR AU - P.S. Joseph, N. Raghothaman* and PY - 2010/10/27 Y2 - 2025/09/23 TI - Density Functional Theory calculations and Vibrational assignment of Trimethylhydroquinone (TMHQ) JF - Recent Research in Science and Technology JA - RRST VL - 2 IS - 10 SE - Physics DO - UR - https://www.updatepublishing.com/journal/index.php/rrst/article/view/528 SP - AB - <p class="MsoNormal" style="text-indent: 0in; margin: 0in 0in 0pt;"><span style="line-height: 110%; font-family: ";Arial Narrow";,";sans-serif";; font-size: 10pt;">The spectroscopic techniques are very effective and sensitive tool for study of atomic and molecular structure and also used for qualitative and quantitative analysis of compounds. The Fourier transform infrared and Fourier transform Raman spectra of Trimethyl hydroquinone have been recorded in the region 4000-400 cm^-1 and 3500-50 cm^-1 respectively.<span style="mso-spacerun: yes;">  </span>The equilibrium geometry harmonic vibrational frequencies, infrared intensities<span style="mso-spacerun: yes;">  </span>and Raman scattering activities were calculated with Density Functional B3LYP method with 6-31+G(d,p) and 6-311++G(d,p) basis set combination.<span style="mso-spacerun: yes;">  </span>A detailed interpretation of the infrared and Raman spectra of Trimethylhydroquinone is reported. Our calculated vibrational frequencies are in good agreement with experimental wavenumbers.</span></p> ER -