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' | 3415 | 3237 | 67 | A' | 3170 | in crystal | ||
2 | A' | 2195 | 2081 | -237 | A' | 2318 | |||
3 | A' | 1647 | 1561 | 14 | A' | 1547 | |||
4 | A' | 1004 | 952 | -177 | A' | 1129 | |||
5 | A' | 452 | 429 | -101 | A' | 530 | |||
6 | A' | 83 | 78 | -411 | A' | 489 | |||
7 | A" | 3570 | 3384 | 104 | A" | 3280 | |||
8 | A" | 1308 | 1240 | -19 | A" | 1259 | |||
9 | A" | 426 | 403 | -15 | 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.