Vibrational frequency scaling factors
Calculated vibrational frequencies ("theory" in table) are calculated at B3LYPultrafine/CEP-121G*
|Scale factor||How many||Source|
|0.969 ±||from b3lyp|
How do we calculate the scaling factor?
Histogram of vibrational frequency ratios
Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.
|Ratio of experimental frequency to calculated frequency|