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' | 3277 | 3084 | -53 | A' | 3137 | |||
2 | A' | 3158 | 2973 | 765 | A' | 2208 | |||
3 | A' | 2361 | 2222 | 601 | A' | 1621 | |||
4 | A' | 1723 | 1622 | 166 | A' | 1456 | |||
5 | A' | 1579 | 1487 | ||||||
6 | A' | 1282 | 1207 | -8 | A' | 1215 | |||
7 | A' | 893 | 841 | ||||||
8 | A' | 631 | 594 | ||||||
9 | A' | 265 | 250 | ||||||
10 | A" | 1154 | 1087 | -3 | A" | 1090 | |||
11 | A" | 815 | 767 | ||||||
12 | A" | 401 | 378 |
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.