How to find vibrational frequency for specific bond? (DFT)

  • #1
9
0
Hello,
I performed an optimization and frequency calculation at the ub3lyp 6-311g level of theory. The compound has the formula C39H41PS2. Using Molden, I am having a hard time identifying the frequency corresponding to the stretching of a phosphorus carbon double bond present in the molecule. I expect the frequency to be very low in intensity which makes my task harder. I am wondering if there is any way to obtain this information directly from the output file without having to click every frequency on Molden. Thank you very much.
upload_2016-5-5_18-56-52.png
 

Answers and Replies

  • #2
DrDu
Science Advisor
6,099
805
The calculation does not give you a value for the stretching of only this bond. Rather this stretching will contribute to several normal modes. Looking at the output of your calculation, you should see a list of the normal vibrations and the contribution of the individual atoms. Identify those normal modes where the C and P atom in question make a large contribution.
 

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