ABINITIO CALCULATIONS OF THE EQUILIBRIUM GEOMETRIES AND VIBRATIONAL FREQUENCIES OF CARBONYL CYANIDE, THIOCARBONYL CYANIDE AND THIOPROPYNAL

Ab initio calculations using 6-31G* or D95** basis sets were carried out at the MP2 level on the molecules carbonyl cyanide, thiocarbonyl cyanide and thiopropynal. In each case an optimized equilibrium geometry was obtained and vibrational frequencies were calculated at these geometries. The geometries and frequencies were compared with each other and with experimental data where possible.