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' | 3230 | 3087 | -50 | A' | 3137 | |||
2 | A' | 3111 | 2974 | 766 | A' | 2208 | |||
3 | A' | 2324 | 2221 | 600 | A' | 1621 | |||
4 | A' | 1715 | 1639 | 183 | A' | 1456 | |||
5 | A' | 1512 | 1445 | ||||||
6 | A' | 1245 | 1190 | -25 | A' | 1215 | |||
7 | A' | 945 | 903 | ||||||
8 | A' | 638 | 610 | ||||||
9 | A' | 256 | 245 | ||||||
10 | A" | 1111 | 1062 | -28 | A" | 1090 | |||
11 | A" | 783 | 748 | ||||||
12 | A" | 374 | 358 |
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.