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 |
Jump to histogram
| Formula |
Name |
Mode |
Symmetry |
Frequency |
Count
|
| Theory |
Experiment |
ratio |
molecules |
vibrations |
| Si2 |
Silicon diatomic |
1 |
Σg |
622 |
511 |
0.822 |
1 |
1 |
| NH |
Imidogen |
1 |
Σ |
3209 |
3283 |
1.023 |
2 |
2 |
| |
|
1 |
Σ |
3209 |
3314 |
1.033 |
2 |
3 |
| SO |
Sulfur monoxide |
1 |
Σ |
1142 |
1151 |
1.008 |
3 |
4 |
| NF |
nitrogen fluoride |
1 |
Σ |
1232 |
1141 |
0.926 |
4 |
5 |
| PH |
phosphorus monohydride |
1 |
Σ |
2299 |
2364 |
1.028 |
5 |
6 |
| |
|
1 |
Σ |
2299 |
2415 |
1.050 |
5 |
7 |
| |
|
1 |
Σ |
2299 |
2403 |
1.045 |
5 |
8 |
| PF |
phosphorus monofluoride |
1 |
Σ |
845 |
847 |
1.002 |
6 |
9 |
| PCl |
phosphorus chloride |
1 |
Σ |
574 |
577 |
1.004 |
7 |
10 |
| S2 |
Sulfur diatomic |
1 |
Σg |
712 |
726 |
1.020 |
8 |
11 |
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 |
