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' | 3448 | 3311 | 141 | A' | 3170 | in crystal | ||
2 | A' | 2410 | 2314 | -4 | A' | 2318 | |||
3 | A' | 1614 | 1550 | 3 | A' | 1547 | |||
4 | A' | 1189 | 1142 | 13 | A' | 1129 | |||
5 | A' | 529 | 508 | -22 | A' | 530 | |||
6 | A' | 324 | 311 | -178 | A' | 489 | |||
7 | A" | 3577 | 3435 | 155 | A" | 3280 | |||
8 | A" | 1276 | 1226 | -33 | A" | 1259 | |||
9 | A" | 403 | 387 | -31 | 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.