Hartree-Fock and density functional theory calculations of the molecular structure and the vibrational spectra of 2-tert-butyldithio-5-methyl-1,3,4-thiadiazole

The molecular structure and vibrational spectra of 2-tert-butyldithio-5-methyl-1,3,4-thiadiazole (C7H12N2S3) in the ground state have been investigated by Hartree-Fock and density functional method (B3LYP and BLYP) with the 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT show the best agreement with experimental data. Comparison of the observed fundamental vibrational frequencies of (C7H12N2S3) and calculated results by HF and DFT methods indicate that B3LYP is better than the scaled HF approach for molecular problems.