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 | 900 | 872 | ||||||
2 | ?a | 900 | 872 | ||||||
3 | A' | 3223 | 3123 | ||||||
4 | A' | 3163 | 3065 | ||||||
5 | A' | 3139 | 3041 | 1438 | A' | 1603 | |||
6 | A' | 2663 | 2580 | ||||||
7 | A' | 1648 | 1597 | ||||||
8 | A' | 1432 | 1388 | ||||||
9 | A' | 1313 | 1272 | ||||||
10 | A' | 1087 | 1054 | ||||||
11 | A' | 692 | 670 | ||||||
12 | A' | 379 | 367 | -590 | A" | 957 | |||
13 | A" | 994 | 963 | -9 | A" | 972 | |||
14 | A" | 606 | 587 | ||||||
15 | A" | 279 | 270 |
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.