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' | 3900 | 3703 | 22 | A' | 3681 | |||
2 | A' | 3187 | 3025 | 25 | A' | 3000 | |||
3 | A' | 3071 | 2915 | 71 | A' | 2844 | |||
4 | A' | 1549 | 1470 | -7 | A' | 1477 | |||
5 | A' | 1506 | 1430 | -25 | A' | 1455 | |||
6 | A' | 1388 | 1318 | -27 | A' | 1345 | |||
7 | A' | 1109 | 1053 | -7 | A' | 1060 | |||
8 | A' | 1072 | 1018 | -15 | A' | 1033 | |||
9 | A" | 3125 | 2967 | 7 | A" | 2960 | |||
10 | A" | 1533 | 1456 | -21 | A" | 1477 | |||
11 | A" | 1195 | 1134 | -31 | A" | 1165 | |||
12 | A" | 309 | 293 | 93 | 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.