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' | 3186 | 3017 | ||||||
2 | A' | 3010 | 2851 | ||||||
3 | A' | 2654 | 2513 | ||||||
4 | A' | 1488 | 1409 | ||||||
5 | A' | 1406 | 1332 | 82 | A' | 1250 | |||
6 | A' | 1140 | 1080 | ||||||
7 | A' | 815 | 772 | -10 | A' | 782 | |||
8 | A' | 683 | 647 | -40 | A' | 687 | |||
9 | A" | 3072 | 2910 | ||||||
10 | A" | 1467 | 1390 | ||||||
11 | A" | 915 | 866 | ||||||
12 | A" | 58i | 55i | -233 | 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.