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' | 749 | 661 | -561 | A' | 1222 | |||
2 | A' | 552 | 487 | -207 | A' | 694 | |||
3 | A' | 457 | 404 | -85 | A' | 489 | |||
4 | A' | 269 | 238 | -244 | A' | 482 | |||
5 | A' | 233 | 206 | -113 | A' | 319 | |||
6 | A' | 87 | 77 | -147 | A' | 224 | |||
7 | A" | 736 | 650 | -26 | A" | 676 | |||
8 | A" | 290 | 256 | -243 | A" | 499 | |||
9 | A" | 277 | 244 | -168 | 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.