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 | 3336 | 166 | A' | 3170 | in crystal | ||
2 | A' | 2453 | 2347 | 29 | A' | 2318 | |||
3 | A' | 1604 | 1534 | -13 | A' | 1547 | |||
4 | A' | 1226 | 1173 | 44 | A' | 1129 | |||
5 | A' | 540 | 517 | -13 | A' | 530 | |||
6 | A' | 203 | 194 | -295 | A' | 489 | |||
7 | A" | 3626 | 3469 | 189 | A" | 3280 | |||
8 | A" | 1264 | 1209 | -50 | A" | 1259 | |||
9 | A" | 420 | 402 | -16 | 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.