III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CID/cc-pVDZ

Scale factor	How many		Source
	Molecules	Vibrations
0.924 ±

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations

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.

	20
	15
	10
	5
	0
		0.70			0.75			0.80			0.85			0.90			0.95			1.00			1.05			1.10			1.15			1.20			1.25			1.30			1.35
Ratio of experimental frequency to calculated frequency