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' | 3615 | 3178 | ||||||
2 | A' | 3399 | 2987 | ||||||
3 | A' | 1566 | 1376 | -59 | A' | 1435 | |||
4 | A' | 1473 | 1294 | 8 | A' | 1286 | |||
5 | A' | 1295 | 1138 | -103 | A' | 1241 | |||
6 | A' | 1138 | 1000 | 92 | A' | 908 | |||
7 | A' | 513 | 451 | ||||||
8 | A" | 680 | 598 | -250 | A" | 848 | |||
9 | A" | 561 | 493 |
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.