Frequency analysis is typically conducted using quantum mechanical methods such as Density Functional Theory (DFT). The process involves the following steps:
Geometry Optimization: The molecular structure is first optimized to find the lowest energy configuration. Hessian Matrix Calculation: The second derivative of the energy with respect to atomic positions is computed to form the Hessian matrix. Diagonalization: The Hessian matrix is diagonalized to obtain the vibrational frequencies and normal modes.
