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' | 346 | 344 | -50 | A1' | 394 | |||
2 | A1' | 256 | 254 | -10 | A1' | 264 | |||
3 | A2" | 419 | 417 | -48 | A2" | 465 | |||
4 | A2" | 277 | 275 | -24 | A2" | 299 | |||
5 | E' | 511 | 509 | -83 | E' | 592 | |||
6 | E' | 250 | 248 | -25 | E' | 273 | |||
7 | E' | 78 | 78 | -22 | E' | 100 | |||
8 | E" | 240 | 239 | -43 | 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.