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' | 4146 | 3745 | 64 | A' | 3681 | |||
2 | A' | 3295 | 2977 | -23 | A' | 3000 | |||
3 | A' | 3170 | 2864 | 20 | A' | 2844 | |||
4 | A' | 1644 | 1485 | 8 | A' | 1477 | |||
5 | A' | 1617 | 1461 | 6 | A' | 1455 | |||
6 | A' | 1493 | 1349 | 4 | A' | 1345 | |||
7 | A' | 1170 | 1057 | -3 | A' | 1060 | |||
8 | A' | 1149 | 1038 | 5 | A' | 1033 | |||
9 | A" | 3225 | 2913 | -47 | A" | 2960 | |||
10 | A" | 1633 | 1476 | -1 | A" | 1477 | |||
11 | A" | 1276 | 1153 | -12 | A" | 1165 | |||
12 | A" | 345 | 311 | 111 | 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.