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' | 3410 | 3079 | ||||||
2 | A' | 3286 | 2967 | ||||||
3 | A' | 1869 | 1688 | 253 | A' | 1435 | |||
4 | A' | 1624 | 1467 | 181 | A' | 1286 | |||
5 | A' | 1360 | 1228 | -13 | A' | 1241 | |||
6 | A' | 470 | 424 | -484 | A' | 908 | |||
7 | A' | 345 | 311 | ||||||
8 | A" | 1330 | 1201 | 353 | A" | 848 | |||
9 | A" | 514 | 464 |
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.