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' | 3228 | 3097 | -40 | A' | 3137 | |||
2 | A' | 3098 | 2973 | 765 | A' | 2208 | |||
3 | A' | 2248 | 2157 | 536 | A' | 1621 | |||
4 | A' | 1683 | 1615 | 159 | A' | 1456 | |||
5 | A' | 1530 | 1468 | ||||||
6 | A' | 1245 | 1195 | -20 | A' | 1215 | |||
7 | A' | 879 | 843 | ||||||
8 | A' | 575 | 552 | ||||||
9 | A' | 229 | 220 | ||||||
10 | A" | 1082 | 1038 | -52 | A" | 1090 | |||
11 | A" | 767 | 736 | ||||||
12 | A" | 278 | 267 |
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.