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' | 3464 | 3343 | -338 | A' | 3681 | |||
2 | A' | 3125 | 3015 | 15 | A' | 3000 | |||
3 | A' | 2988 | 2883 | 39 | A' | 2844 | |||
4 | A' | 1584 | 1529 | 52 | A' | 1477 | |||
5 | A' | 1525 | 1472 | 17 | A' | 1455 | |||
6 | A' | 1398 | 1349 | 4 | A' | 1345 | |||
7 | A' | 1082 | 1044 | -16 | A' | 1060 | |||
8 | A' | 989 | 954 | -79 | A' | 1033 | |||
9 | A" | 3021 | 2915 | -45 | A" | 2960 | |||
10 | A" | 1565 | 1510 | 33 | A" | 1477 | |||
11 | A" | 1152 | 1112 | -53 | A" | 1165 | |||
12 | A" | 382 | 369 | 169 | A" | 200 |
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.