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' | 3441 | 3310 | 140 | A' | 3170 | in crystal | ||
2 | A' | 2463 | 2369 | 51 | A' | 2318 | |||
3 | A' | 1566 | 1506 | -41 | A' | 1547 | |||
4 | A' | 1224 | 1177 | 48 | A' | 1129 | |||
5 | A' | 539 | 519 | -11 | A' | 530 | |||
6 | A' | 360 | 346 | -143 | A' | 489 | |||
7 | A" | 3586 | 3449 | 169 | A" | 3280 | |||
8 | A" | 1252 | 1204 | -55 | A" | 1259 | |||
9 | A" | 406 | 390 | -28 | 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.