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' | 4025 | 4025 | 475 | A' | 3550 | |||
2 | A' | 1979 | 1979 | 271 | A' | 1708 | |||
3 | A' | 1608 | 1608 | 277 | A' | 1331 | |||
4 | A' | 1505 | 1505 | 180 | A' | 1325 | |||
5 | A' | 1138 | 1138 | 259 | A' | 879 | |||
6 | A' | 783 | 783 | 136 | A' | 647 | |||
7 | A' | 685 | 685 | 106 | A' | 579 | |||
8 | A" | 909 | 909 | 147 | A" | 762 | |||
9 | A" | 550 | 550 | 94 | A" | 456 |
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.