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' | 3903 | 3687 | 6 | A' | 3681 | |||
2 | A' | 3208 | 3030 | 30 | A' | 3000 | |||
3 | A' | 3071 | 2900 | 56 | A' | 2844 | |||
4 | A' | 1551 | 1465 | -12 | A' | 1477 | |||
5 | A' | 1516 | 1431 | -24 | A' | 1455 | |||
6 | A' | 1406 | 1328 | -17 | A' | 1345 | |||
7 | A' | 1117 | 1055 | -5 | A' | 1060 | |||
8 | A' | 1080 | 1020 | -13 | A' | 1033 | |||
9 | A" | 3139 | 2965 | 5 | A" | 2960 | |||
10 | A" | 1536 | 1451 | -26 | A" | 1477 | |||
11 | A" | 1199 | 1132 | -33 | A" | 1165 | |||
12 | A" | 335 | 317 | 117 | 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.