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' | 1749 | 1598 | -203 | A' | 1801 | |||
2 | A' | 1408 | 1287 | -48 | A' | 1334 | |||
3 | A' | 1318 | 1204 | -12 | A' | 1216 | |||
4 | A' | 1024 | 936 | -124 | A' | 1060 | |||
5 | A' | 665 | 608 | -83 | A' | 691 | |||
6 | A' | 462 | 422 | -94 | A' | 516 | |||
7 | A' | 421 | 385 | -77 | A' | 462 | |||
8 | A' | 300 | 274 | -64 | A' | 338 | |||
9 | A' | 154 | 141 | -47 | A' | 188 | |||
10 | A" | 411 | 376 | -163 | A" | 539 | |||
11 | A" | 292 | 267 | -101 | A" | 368 | |||
12 | A" | 143 | 131 | -43 | A" | 174 |
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.