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' | 3195 | 3054 | ||||||
2 | A' | 3030 | 2896 | ||||||
3 | A' | 2667 | 2549 | ||||||
4 | A' | 1431 | 1367 | ||||||
5 | A' | 1324 | 1266 | 16 | A' | 1250 | |||
6 | A' | 1092 | 1044 | ||||||
7 | A' | 774 | 740 | -42 | A' | 782 | |||
8 | A' | 705 | 673 | -14 | A' | 687 | |||
9 | A" | 3105 | 2968 | ||||||
10 | A" | 1421 | 1358 | ||||||
11 | A" | 842 | 805 | ||||||
12 | A" | 146 | 140 | -38 | A" | 178 |
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.