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' | 3688 | 3578 | 21 | A' | 3557 | |||
2 | A' | 1225 | 1189 | -118 | A' | 1307 | |||
3 | A' | 1095 | 1063 | -117 | A' | 1180 | |||
4 | A' | 916 | 889 | -149 | A' | 1038 | |||
5 | A' | 638 | 619 | -92 | A' | 711 | |||
6 | A' | 485 | 470 | -99 | A' | 569 | |||
7 | A' | 466 | 452 | -96 | A' | 548 | |||
8 | A' | 340 | 330 | -75 | A' | 405 | |||
9 | A" | 1096 | 1063 | -179 | A" | 1242 | |||
10 | A" | 489 | 474 | -102 | A" | 576 | |||
11 | A" | 346 | 336 | -72 | A" | 408 | |||
12 | A" | 133 | 129 | -62 | 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.