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' | 3757 | 3580 | 17 | A' | 3564 | |||
2 | A' | 3603 | 3434 | -5 | A' | 3439 | |||
3 | A' | 2960 | 2821 | -33 | A' | 2854 | |||
4 | A' | 1829 | 1743 | -11 | A' | 1754 | |||
5 | A' | 1601 | 1526 | -51 | A' | 1577 | |||
6 | A' | 1419 | 1352 | -38 | A' | 1390 | |||
7 | A' | 1276 | 1216 | -42 | A' | 1258 | |||
8 | A' | 1047 | 998 | -47 | A' | 1046 | |||
9 | A' | 560 | 533 | -48 | A' | 581 | |||
10 | A" | 1044 | 995 | -26 | A" | 1021 | |||
11 | A" | 639 | 609 | 6 | A" | 603 | |||
12 | A" | 288i | 274i | -563 | 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.