(a) Do an HF/6-31G* calculation to find the predicted harmonic vibrational wavenumbers of CH2==CHCl using a program that can show animations of vibrational modes. Examine the animations and answer the following questions. Give the wavenumber of the mode that shows the greatest amount of CC bond stretching. Give the wavenumber of the mode that shows the greatest amount of CCl bond stretching. Give the wavenumbers of the modes that involve out-of-plane motions. (To answer this, rotate the model so that the molecule is perpendicular to the plane of the screen.) Have the program draw the predicted IR spectrum.
(b) Multiply the wavenumbers found in (a) by the scale factor 0.895 to give estimates of the fundamental frequencies and compare with the experimental fundamental frequencies, which can be found in the CCCBDB.
(c) Use the wavenumbers found in (b) to estimate the zero-point energy of this molecule.