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' | 3958 | 3958 | 277 | A' | 3681 | |||
2 | A' | 3178 | 3178 | 178 | A' | 3000 | |||
3 | A' | 3061 | 3061 | 217 | A' | 2844 | |||
4 | A' | 1541 | 1541 | 64 | A' | 1477 | |||
5 | A' | 1512 | 1512 | 57 | A' | 1455 | |||
6 | A' | 1411 | 1411 | 66 | A' | 1345 | |||
7 | A' | 1120 | 1120 | 60 | A' | 1060 | |||
8 | A' | 1089 | 1089 | 56 | A' | 1033 | |||
9 | A" | 3118 | 3118 | 158 | A" | 2960 | |||
10 | A" | 1527 | 1527 | 50 | A" | 1477 | |||
11 | A" | 1201 | 1201 | 36 | A" | 1165 | |||
12 | A" | 304 | 304 | 104 | 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.