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' | 3203 | 3135 | ||||||
2 | A' | 3048 | 2983 | ||||||
3 | A' | 2323 | 2274 | ||||||
4 | A' | 1495 | 1464 | ||||||
5 | A' | 1411 | 1381 | 131 | A' | 1250 | |||
6 | A' | 1104 | 1080 | ||||||
7 | A' | 758 | 742 | -40 | A' | 782 | |||
8 | A' | 533 | 521 | -166 | A' | 687 | |||
9 | A" | 3145 | 3079 | ||||||
10 | A" | 1500 | 1468 | ||||||
11 | A" | 938 | 918 | ||||||
12 | A" | 184 | 180 | 2 | 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.