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' | 1471 | 1446 | -313 | A' | 1759 | |||
2 | A' | 1103 | 1084 | -217 | A' | 1301 | |||
3 | A' | 1012 | 995 | 67 | A' | 928 | |||
4 | A' | 749 | 737 | -67 | A' | 804 | |||
5 | A' | 566 | 556 | -77 | A' | 633 | |||
6 | A' | 395 | 389 | -66 | A' | 455 | |||
7 | A' | 231 | 227 | -76 | A' | 303 | |||
8 | A" | 582 | 573 | -136 | A" | 709 | |||
9 | A" | 147 | 145 | -7 | A" | 152 |
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.