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' | 1075 | 1025 | -55 | A' | 1080 | |||
2 | A' | 714 | 681 | -115 | A' | 796 | |||
3 | A' | 454 | 433 | -69 | A' | 502 | |||
4 | A' | 311 | 296 | -43 | A' | 339 | |||
5 | A' | 284 | 271 | -35 | A' | 306 | |||
6 | A' | 205 | 196 | -22 | A' | 218 | |||
7 | A" | 687 | 655 | -183 | A" | 838 | |||
8 | A" | 346 | 330 | -62 | A" | 392 | |||
9 | A" | 195 | 186 | -18 | A" | 204 |
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.