eng Ansari Education and Research Society Journal of Ultra Scientist of Physical Sciences December 2009 21 3 691 698 jusps-B 1185 article Vibrational analysis of N-acetylthiourea S. Sampath Krishnan (sambathk@svce.ac.in 1 R. Kumutha 1 N.R. Sheela 2 S. Muthu 2 Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur - 602 105 (INDIA) Department of Physics, Apollo Engineering College, Chennai- 602 105 (INDIA) <p style="text-align: justify;">A Theoretical force field for the molecular vibration of&nbsp; N-acetylthiourea (C<sub>3</sub>H<sub>6</sub>N<sub>2</sub>OS) has been determined from ab initio calculation at the Density Functional Theory, using the B3LYP basic sets (6.31G). The reliability of force field is analyzed by calculating the Vibrational frequencies. The frequency calculated from the force field are utilized critically examine the experimental assignments in acetylthiourea compounds. Theoretical geometry, the calculated IR intensities are analyzed.</p> <p style="text-align: justify;">&nbsp;</p> <p>&nbsp;</p> https://ultraphysicalsciences.org/paper/1185/ Molecular Structure Vibrational Spectroscopy DFT studies-Acetylthiourea.