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' | 3411 | 3303 | -37 | A' | 3340 | |||
2 | A' | 2070 | 2004 | -136 | A' | 2140 | |||
3 | A' | 1248 | 1209 | -55 | A' | 1264 | |||
4 | A' | 1068 | 1034 | -116 | A' | 1151 | |||
5 | A' | 455 | 441 | -93 | A' | 534 | |||
6 | A" | 502 | 486 | -121 | 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.