5(a) Use the HF/3-21G or B3LYP/6-31G(d) level of theory to calculate the vibrational frequencies for the following C=O compounds, CH2O, ClCHO, Cl2CO and F2CO. For each molecule, animate the modes. Provide an explanation for the trend in the C=O stretching frequency. Compare the results with the experimental values found at webbook.nist.gov. For each molecule, prepare a table giving the calculated frequencies (scaled with the appropriate scale factor) and experimental frequencies and the description of each mode. Prepare a plot comparing the calculated frequencies and experimental frequencies.
5(b) Find a suitable paper describing ab initio or DFT calculations and provide a one page report.