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 | 3104 | 3087 | 61 | A | 3026 | |||
2 | A | 1282 | 1275 | -36 | A | 1311 | |||
3 | A | 1158 | 1152 | -53 | A | 1205 | |||
4 | A | 1093 | 1087 | 9 | A | 1078 | |||
5 | A | 614 | 611 | -177 | A | 788 | |||
6 | A | 585 | 582 | -82 | A | 664 | |||
7 | A | 343 | 341 | -86 | A | 427 | |||
8 | A | 274 | 272 | -42 | A | 315 | |||
9 | A | 190 | 189 | -37 | 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.