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' | 1975 | 1906 | 147 | A' | 1759 | |||
2 | A' | 1217 | 1174 | -127 | A' | 1301 | |||
3 | A' | 818 | 789 | -139 | A' | 928 | |||
4 | A' | 705 | 680 | -124 | A' | 804 | |||
5 | A' | 438 | 423 | -210 | A' | 633 | |||
6 | A' | 297 | 287 | -168 | A' | 455 | |||
7 | A' | 201 | 194 | -109 | A' | 303 | |||
8 | A" | 540 | 522 | -187 | A" | 709 | |||
9 | A" | 101 | 97 | -55 | A" | 152 |
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.