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' | 4045 | 3691 | 10 | A' | 3681 | |||
2 | A' | 3298 | 3010 | 10 | A' | 3000 | |||
3 | A' | 3146 | 2871 | 27 | A' | 2844 | |||
4 | A' | 1641 | 1497 | 20 | A' | 1477 | |||
5 | A' | 1605 | 1464 | 9 | A' | 1455 | |||
6 | A' | 1440 | 1314 | -31 | A' | 1345 | |||
7 | A' | 1125 | 1027 | -33 | A' | 1060 | |||
8 | A' | 1114 | 1016 | -17 | A' | 1033 | |||
9 | A" | 3226 | 2943 | -17 | A" | 2960 | |||
10 | A" | 1635 | 1492 | 15 | A" | 1477 | |||
11 | A" | 1253 | 1143 | -22 | A" | 1165 | |||
12 | A" | 330 | 301 | 101 | 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.