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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at PBEPBE_cp_opt/3-21G
Scale factor How many Source
Molecules Vibrations
0.991 ± 0.046 from cp uncorr.
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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