You should use some DFT proogram like CASTEP or Gaussian. For example here presentation about some calculation http://accelrys.com/events/webinars/materials-studio-50/Webinar%2012_2%20Spectroscopy.pdf
The topic is associated with the foundations of IR, a method developed recent 5 decades. There are tremendous contributions to IR. DFT calculations are routine task showing an accuracy 0.1 cm-1 (factot 0.9606).
You can that by having acknowledge about using gaussian program and DFT method. You need to input structure of molecule and determine the suitable basis set with choosing the property you need