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 | A1' | 400 | 376 | -18 | A1' | 394 | |||
2 | A1' | 290 | 273 | 9 | A1' | 264 | |||
3 | A2" | 464 | 436 | -29 | A2" | 465 | |||
4 | A2" | 311 | 293 | -6 | A2" | 299 | |||
5 | E' | 588 | 553 | -39 | E' | 592 | |||
6 | E' | 276 | 259 | -14 | E' | 273 | |||
7 | E' | 95 | 89 | -11 | E' | 100 | |||
8 | E" | 267 | 251 | -31 | E" | 282 |
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.