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' | 3205 | 3105 | -32 | A' | 3137 | |||
2 | A' | 3077 | 2981 | 773 | A' | 2208 | |||
3 | A' | 2226 | 2157 | 536 | A' | 1621 | |||
4 | A' | 1649 | 1598 | 142 | A' | 1456 | |||
5 | A' | 1534 | 1486 | ||||||
6 | A' | 1223 | 1185 | -30 | A' | 1215 | |||
7 | A' | 903 | 875 | ||||||
8 | A' | 609 | 590 | ||||||
9 | A' | 257 | 249 | ||||||
10 | A" | 1094 | 1060 | -30 | A" | 1090 | |||
11 | A" | 796 | 772 | ||||||
12 | A" | 401 | 388 |
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.