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' | 3496 | 3278 | -62 | A' | 3340 | |||
2 | A' | 2210 | 2073 | -67 | A' | 2140 | |||
3 | A' | 1307 | 1226 | -38 | A' | 1264 | |||
4 | A' | 1090 | 1022 | -129 | A' | 1151 | |||
5 | A' | 483 | 453 | -81 | A' | 534 | |||
6 | A" | 491 | 461 | -146 | A" | 607 |
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.