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 | 3184 | 3087 | 62 | A | 3026 | |||
2 | A | 1332 | 1291 | -19 | A | 1311 | |||
3 | A | 1215 | 1179 | -26 | A | 1205 | |||
4 | A | 1109 | 1075 | -3 | A | 1078 | |||
5 | A | 667 | 647 | -141 | A | 788 | |||
6 | A | 596 | 578 | -86 | A | 664 | |||
7 | A | 349 | 338 | -89 | A | 427 | |||
8 | A | 284 | 276 | -39 | A | 315 | |||
9 | A | 199 | 193 | -33 | A | 226 |
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.