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' | 3573 | 3573 | -162 | A' | 3735 | |||
2 | A' | 3491 | 3491 | -169 | A' | 3660 | |||
3 | A' | 3350 | 3350 | -251 | A' | 3601 | |||
4 | A' | 1770 | 1770 | 154 | A' | 1616 | |||
5 | A' | 1702 | 1702 | 103 | A' | 1599 | |||
6 | A' | 548 | 548 | 237 | A' | 311 | |||
7 | A' | 293 | 293 | 150 | A' | 143 | |||
8 | A' | 215 | 215 | 112 | A' | 103 | |||
9 | A" | 3629 | 3629 | -116 | A" | 3745 | |||
10 | A" | 879 | 879 | 356 | A" | 523 | |||
11 | A" | 229 | 229 | 121 | A" | 108 | |||
12 | A" | 117 | 117 | 29 | 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.