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' | 3607 | 3371 | ||||||
2 | A' | 2435 | 2275 | ||||||
3 | A' | 1237 | 1155 | ||||||
4 | A' | 1181 | 1103 | ||||||
5 | A' | 958 | 895 | ||||||
6 | A' | 859 | 803 | ||||||
7 | A" | 2425 | 2266 | ||||||
8 | A" | 944 | 882 | ||||||
9 | A" | 479 | 448 |
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.