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' | 3220 | 3127 | -10 | A' | 3137 | |||
2 | A' | 3087 | 2998 | 790 | A' | 2208 | |||
3 | A' | 2213 | 2149 | 528 | A' | 1621 | |||
4 | A' | 1646 | 1598 | 142 | A' | 1456 | |||
5 | A' | 1478 | 1435 | ||||||
6 | A' | 1214 | 1180 | -35 | A' | 1215 | |||
7 | A' | 916 | 890 | ||||||
8 | A' | 611 | 594 | ||||||
9 | A' | 243 | 236 | ||||||
10 | A" | 1062 | 1032 | -58 | A" | 1090 | |||
11 | A" | 753 | 732 | ||||||
12 | A" | 347 | 337 |
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.