Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3562 | 3562 | 299 | A' | 3263 | |||
2 | A' | 3531 | 3531 | 507 | A' | 3024 | |||
3 | A' | 3384 | 3384 | 470 | A' | 2914 | |||
4 | A' | 1829 | 1829 | 190 | A' | 1638 | |||
5 | A' | 1584 | 1584 | 132 | A' | 1452 | |||
6 | A' | 1493 | 1493 | 149 | A' | 1344 | |||
7 | A' | 1125 | 1125 | 67 | A' | 1058 | |||
8 | A" | 1255 | 1255 | 128 | A" | 1127 | |||
9 | A" | 1107 | 1107 | 46 | A" | 1061 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.