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' | 1126 | 1116 | 36 | A' | 1080 | |||
2 | A' | 717 | 711 | -85 | A' | 796 | |||
3 | A' | 417 | 414 | -88 | A' | 502 | |||
4 | A' | 304 | 301 | -38 | A' | 339 | |||
5 | A' | 268 | 266 | -40 | A' | 306 | |||
6 | A' | 194 | 192 | -26 | A' | 218 | |||
7 | A" | 666 | 660 | -178 | A" | 838 | |||
8 | A" | 331 | 328 | -64 | A" | 392 | |||
9 | A" | 182 | 181 | -23 | A" | 204 |
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.