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' | 3545 | 3355 | -202 | A' | 3557 | |||
2 | A' | 1098 | 1040 | -267 | A' | 1307 | |||
3 | A' | 790 | 747 | -433 | A' | 1180 | |||
4 | A' | 675 | 639 | -399 | A' | 1038 | |||
5 | A' | 514 | 487 | -224 | A' | 711 | |||
6 | A' | 314 | 297 | -272 | A' | 569 | |||
7 | A' | 301 | 285 | -263 | A' | 548 | |||
8 | A' | 209 | 198 | -207 | A' | 405 | |||
9 | A" | 787 | 745 | -497 | A" | 1242 | |||
10 | A" | 317 | 300 | -276 | A" | 576 | |||
11 | A" | 221 | 209 | -199 | A" | 408 | |||
12 | A" | 95i | 90i | -281 | A" | 191 |
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.