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' | 1035 | 1028 | -72 | A' | 1100 | |||
2 | A' | 715 | 711 | -161 | A' | 872 | |||
3 | A' | 571 | 567 | -78 | A' | 645 | |||
4 | A' | 367 | 364 | -69 | A' | 433 | |||
5 | A' | 303 | 301 | -37 | A' | 337 | |||
6 | A' | 199 | 198 | -17 | A' | 215 | |||
7 | A" | 1146 | 1139 | -13 | A" | 1152 | |||
8 | A" | 357 | 355 | -53 | A" | 408 | |||
9 | A" | 257 | 256 | -51 | A" | 307 |
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.