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' | 3604 | 3264 | 94 | A' | 3170 | in crystal | ||
2 | A' | 2520 | 2282 | -36 | A' | 2318 | |||
3 | A' | 1737 | 1573 | 26 | A' | 1547 | |||
4 | A' | 1026 | 929 | -200 | A' | 1129 | |||
5 | A' | 569 | 515 | -15 | A' | 530 | |||
6 | A' | 369 | 334 | -155 | A' | 489 | |||
7 | A" | 3773 | 3417 | 137 | A" | 3280 | |||
8 | A" | 1411 | 1278 | 19 | A" | 1259 | |||
9 | A" | 477 | 432 | 14 | A" | 418 |
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.