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' | 3471 | 3321 | 151 | A' | 3170 | in crystal | ||
2 | A' | 2436 | 2330 | 12 | A' | 2318 | |||
3 | A' | 1613 | 1543 | -4 | A' | 1547 | |||
4 | A' | 1222 | 1169 | 40 | A' | 1129 | |||
5 | A' | 536 | 513 | -17 | A' | 530 | |||
6 | A' | 275 | 263 | -226 | A' | 489 | |||
7 | A" | 3604 | 3448 | 168 | A" | 3280 | |||
8 | A" | 1271 | 1216 | -43 | A" | 1259 | |||
9 | A" | 409 | 391 | -27 | 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.