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' | 546 | 542 | -3022 | A' | 3564 | |||
2 | A' | 1017 | 1009 | -2431 | A' | 3439 | |||
3 | A' | 1233 | 1223 | -1631 | A' | 2854 | |||
4 | A' | 1366 | 1355 | -400 | A' | 1754 | |||
5 | A' | 1560 | 1547 | -30 | A' | 1577 | |||
6 | A' | 1747 | 1733 | 343 | A' | 1390 | |||
7 | A' | 2846 | 2822 | 1564 | A' | 1258 | |||
8 | A' | 3494 | 3466 | 2420 | A' | 1046 | |||
9 | A' | 3634 | 3605 | 3024 | A' | 581 | |||
10 | A" | 244 | 242 | -779 | A" | 1021 | |||
11 | A" | 634 | 629 | 26 | A" | 603 | |||
12 | A" | 992 | 984 | 695 | A" | 289 |
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.