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' | 3487 | 3329 | 159 | A' | 3170 | in crystal | ||
2 | A' | 2466 | 2355 | 37 | A' | 2318 | |||
3 | A' | 1619 | 1546 | -1 | A' | 1547 | |||
4 | A' | 1227 | 1171 | 42 | A' | 1129 | |||
5 | A' | 541 | 517 | -13 | A' | 530 | |||
6 | A' | 302 | 288 | -201 | A' | 489 | |||
7 | A" | 3621 | 3457 | 177 | A" | 3280 | |||
8 | A" | 1279 | 1221 | -38 | A" | 1259 | |||
9 | A" | 415 | 396 | -22 | 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.