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' | 3602 | 3578 | 97 | A' | 3481 | |||
2 | A' | 3465 | 3441 | 121 | A' | 3320 | |||
3 | A' | 3005 | 2984 | -6 | A' | 2990 | |||
4 | A' | 1576 | 1565 | -47 | A' | 1612 | |||
5 | A' | 1414 | 1404 | -39 | A' | 1443 | |||
6 | A' | 1284 | 1275 | -50 | A' | 1325 | |||
7 | A' | 1103 | 1096 | -29 | A' | 1125 | |||
8 | A' | 865 | 859 | 16 | A' | 843 | |||
9 | A' | 418 | 415 | -24 | A' | 439 | |||
10 | A" | 919 | 913 | -72 | A" | 985 | |||
11 | A" | 620 | 615 | -55 | A" | 670 | |||
12 | A" | 326 | 323 | -70 | A" | 393 |
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.