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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at LSDA/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
1.011 ± 0.037 8 8 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
NH Imidogen 1 Σ 3209 3314 1.033 1 1
SO Sulfur monoxide 1 Σ 1144 1151 1.006 2 2
    1 Σ 1142 1069 0.936 2 3
PH phosphorus monohydride 1 Σ 2299 2415 1.050 3 4

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