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Atomic and Condensed Matter
How to find vibrational frequency for specific bond? (DFT)
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[QUOTE="Dan Zar, post: 5465176, member: 585749"] Hello, I performed an optimization and frequency calculation at the ub3lyp 6-311g level of theory. The compound has the formula C[SUB]39[/SUB]H[SUB]41[/SUB]PS[SUB]2[/SUB]. 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. [ATTACH=full]100317[/ATTACH] [/QUOTE]
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Forums
Physics
Atomic and Condensed Matter
How to find vibrational frequency for specific bond? (DFT)
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