Vibrational frequency scaling factors
Calculated vibrational frequencies ("theory" in table) are calculated at
MP2_cp_opt/6-31G**
| Scale factor |
How many |
Source |
| Molecules |
Vibrations |
| 0.937 ± 0.027 |
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|
from cp uncorr. |
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.
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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 |
