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' | 3902 | 3725 | 44 | A' | 3681 | |||
2 | A' | 3141 | 2999 | -1 | A' | 3000 | |||
3 | A' | 3026 | 2889 | 45 | A' | 2844 | |||
4 | A' | 1536 | 1466 | -11 | A' | 1477 | |||
5 | A' | 1503 | 1435 | -20 | A' | 1455 | |||
6 | A' | 1404 | 1341 | -4 | A' | 1345 | |||
7 | A' | 1109 | 1059 | -1 | A' | 1060 | |||
8 | A' | 1080 | 1031 | -2 | A' | 1033 | |||
9 | A" | 3080 | 2940 | -20 | A" | 2960 | |||
10 | A" | 1521 | 1452 | -25 | A" | 1477 | |||
11 | A" | 1193 | 1139 | -26 | A" | 1165 | |||
12 | A" | 305 | 292 | 92 | A" | 200 |
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.