Dear all:

I have done MD simulation for ethylene glycol in CCl4 solution, and the normal mode frequencies were obtain through VIBRAN module. But the distribution of O-H stretching mode is so narrow, the FWHM is only about 3 cm-1. it is far away from our experimental date 30 cm-1.

The C=O stretching mode I used to calculate is about 38 cm-1, which is broader than the experimental data. So I just wonder how did these happen ? and what did the FWHM of the mode distribution depend on ?

Thank you for your time !

Re-read the previous discussion we had about this subject. Think about it for a while.