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' | 3254 | 3106 | ||||||
2 | A' | 3094 | 2953 | ||||||
3 | A' | 2403 | 2293 | ||||||
4 | A' | 1520 | 1451 | ||||||
5 | A' | 1441 | 1375 | 125 | A' | 1250 | |||
6 | A' | 1126 | 1075 | ||||||
7 | A' | 775 | 740 | -42 | A' | 782 | |||
8 | A' | 558 | 532 | -155 | A' | 687 | |||
9 | A" | 3193 | 3048 | ||||||
10 | A" | 1523 | 1454 | ||||||
11 | A" | 959 | 916 | ||||||
12 | A" | 192 | 184 | 6 | 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.