I want to calculate the angle between C=O and C=C symmetric and asymmetric vibrating mode of phenol. I was trying to calculate by using DFT calculations but could not do it? please help.
Vibrational modes involve all of the atoms in a molecule, not just a selected few bonds, and while C=O stretching modes tend to be relatively localized, C=C stretching modes tend to be less localized, often involve C-H motion, and will at a minimum involve multiple C=C bonds in the phenol molecule. Perhaps it would help to define more precisely what you mean by "the angle between the vibrating modes" and perhaps what question you are trying to answer with that information?