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' | 3733 | 3591 | 28 | A' | 3564 | |||
2 | A' | 3597 | 3461 | 21 | A' | 3439 | |||
3 | A' | 2997 | 2883 | 30 | A' | 2854 | |||
4 | A' | 1830 | 1761 | 7 | A' | 1754 | |||
5 | A' | 1645 | 1583 | 6 | A' | 1577 | |||
6 | A' | 1443 | 1388 | -2 | A' | 1390 | |||
7 | A' | 1297 | 1248 | -10 | A' | 1258 | |||
8 | A' | 1068 | 1028 | -18 | A' | 1046 | |||
9 | A' | 563 | 542 | -39 | A' | 581 | |||
10 | A" | 1042 | 1003 | -19 | A" | 1021 | |||
11 | A" | 643 | 619 | 16 | A" | 603 | |||
12 | A" | 209i | 201i | -490 | 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.