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' | 3929 | 3727 | 46 | A' | 3681 | |||
2 | A' | 3189 | 3025 | 25 | A' | 3000 | |||
3 | A' | 3051 | 2894 | 50 | A' | 2844 | |||
4 | A' | 1537 | 1458 | -19 | A' | 1477 | |||
5 | A' | 1518 | 1440 | -15 | A' | 1455 | |||
6 | A' | 1404 | 1332 | -13 | A' | 1345 | |||
7 | A' | 1116 | 1059 | -1 | A' | 1060 | |||
8 | A' | 1090 | 1034 | 1 | A' | 1033 | |||
9 | A" | 3116 | 2956 | -4 | A" | 2960 | |||
10 | A" | 1518 | 1440 | -37 | A" | 1477 | |||
11 | A" | 1198 | 1136 | -29 | A" | 1165 | |||
12 | A" | 347 | 329 | 129 | 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.