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' | 729 | 651 | -571 | A' | 1222 | |||
2 | A' | 532 | 475 | -219 | A' | 694 | |||
3 | A' | 440 | 393 | -96 | A' | 489 | |||
4 | A' | 258 | 231 | -251 | A' | 482 | |||
5 | A' | 222 | 198 | -121 | A' | 319 | |||
6 | A' | 83 | 74 | -150 | A' | 224 | |||
7 | A" | 714 | 637 | -39 | A" | 676 | |||
8 | A" | 278 | 248 | -251 | A" | 499 | |||
9 | A" | 265 | 236 | -176 | A" | 412 |
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.