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' | 3380 | 3066 | ||||||
2 | A' | 3228 | 2928 | ||||||
3 | A' | 2559 | 2321 | ||||||
4 | A' | 1578 | 1431 | ||||||
5 | A' | 1502 | 1362 | 112 | A' | 1250 | |||
6 | A' | 1177 | 1068 | ||||||
7 | A' | 803 | 728 | -54 | A' | 782 | |||
8 | A' | 514 | 466 | -221 | A' | 687 | |||
9 | A" | 3344 | 3033 | ||||||
10 | A" | 1586 | 1439 | ||||||
11 | A" | 1026 | 931 | ||||||
12 | A" | 174 | 158 | -20 | 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.