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' | 3608 | 3420 | -261 | A' | 3681 | |||
2 | A' | 3160 | 2995 | -5 | A' | 3000 | |||
3 | A' | 3019 | 2862 | 18 | A' | 2844 | |||
4 | A' | 1590 | 1507 | 30 | A' | 1477 | |||
5 | A' | 1535 | 1454 | -1 | A' | 1455 | |||
6 | A' | 1410 | 1336 | -9 | A' | 1345 | |||
7 | A' | 1100 | 1043 | -17 | A' | 1060 | |||
8 | A' | 1018 | 965 | -68 | A' | 1033 | |||
9 | A" | 3062 | 2902 | -58 | A" | 2960 | |||
10 | A" | 1574 | 1492 | 15 | A" | 1477 | |||
11 | A" | 1170 | 1109 | -56 | A" | 1165 | |||
12 | A" | 374 | 355 | 155 | 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.