Abstract

In this pape, we present the calculations for vibrational frequencies of calcium oxalate - the most common composition of human urinary calculi. Based on the ab initio SCF calculations using 3-216 basic set performed with the Gaussian 98 program, the frequencies have been assigned where calcium oxalate is considered as a molecule. The influence of hydrate on its structure is also given. The structure of the molecule in this case has been demonstrated and discussed.