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' | 3562 | 3525 | -32 | A' | 3557 | |||
2 | A' | 1229 | 1216 | -91 | A' | 1307 | |||
3 | A' | 1109 | 1097 | -83 | A' | 1180 | |||
4 | A' | 918 | 908 | -130 | A' | 1038 | |||
5 | A' | 619 | 612 | -99 | A' | 711 | |||
6 | A' | 490 | 485 | -84 | A' | 569 | |||
7 | A' | 454 | 449 | -99 | A' | 548 | |||
8 | A' | 343 | 340 | -65 | A' | 405 | |||
9 | A" | 1119 | 1107 | -135 | A" | 1242 | |||
10 | A" | 493 | 488 | -88 | A" | 576 | |||
11 | A" | 352 | 349 | -59 | A" | 408 | |||
12 | A" | 200 | 197 | 6 | 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.