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 | 3316 | 146 | A' | 3170 | in crystal | ||
2 | A' | 2464 | 2344 | 26 | A' | 2318 | |||
3 | A' | 1619 | 1540 | -7 | A' | 1547 | |||
4 | A' | 1235 | 1175 | 46 | A' | 1129 | |||
5 | A' | 543 | 516 | -14 | A' | 530 | |||
6 | A' | 276 | 263 | -226 | A' | 489 | |||
7 | A" | 3621 | 3444 | 164 | A" | 3280 | |||
8 | A" | 1276 | 1214 | -45 | A" | 1259 | |||
9 | A" | 415 | 394 | -24 | 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.