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' | 3956 | 3956 | 221 | A' | 3735 | |||
2 | A' | 3855 | 3855 | 195 | A' | 3660 | |||
3 | A' | 3771 | 3771 | 170 | A' | 3601 | |||
4 | A' | 1634 | 1634 | 18 | A' | 1616 | |||
5 | A' | 1613 | 1613 | 14 | A' | 1599 | |||
6 | A' | 371 | 371 | 60 | A' | 311 | |||
7 | A' | 213 | 213 | 70 | A' | 143 | |||
8 | A' | 168 | 168 | 65 | A' | 103 | |||
9 | A" | 3964 | 3964 | 219 | A" | 3745 | |||
10 | A" | 638 | 638 | 115 | A" | 523 | |||
11 | A" | 214 | 214 | 106 | A" | 108 | |||
12 | A" | 183 | 183 | 95 | A" | 88 |
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.