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' | 4091 | 4091 | 416 | A' | 3675 | |||
2 | A' | 1583 | 1583 | 182 | A' | 1401 | |||
3 | A' | 1482 | 1482 | 199 | A' | 1283 | |||
4 | A' | 1258 | 1258 | 141 | A' | 1117 | |||
5 | A' | 995 | 995 | 90 | A' | 905 | |||
6 | A' | 691 | 691 | 56 | A' | 635 | |||
7 | A' | 653 | 653 | ||||||
8 | A' | 479 | 479 | 39 | A' | 440 | |||
9 | A" | 1383 | 1383 | 196 | A" | 1187 | |||
10 | A" | 680 | 680 | ||||||
11 | A" | 494 | 494 | ||||||
12 | A" | 264 | 264 |
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.