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' | 3733 | 3699 | 18 | A' | 3681 | |||
2 | A' | 3042 | 3014 | 14 | A' | 3000 | |||
3 | A' | 2901 | 2874 | 30 | A' | 2844 | |||
4 | A' | 1459 | 1445 | -32 | A' | 1477 | |||
5 | A' | 1438 | 1425 | -30 | A' | 1455 | |||
6 | A' | 1344 | 1332 | -13 | A' | 1345 | |||
7 | A' | 1061 | 1051 | -9 | A' | 1060 | |||
8 | A' | 1025 | 1015 | -18 | A' | 1033 | |||
9 | A" | 2943 | 2916 | -44 | A" | 2960 | |||
10 | A" | 1438 | 1425 | -52 | A" | 1477 | |||
11 | A" | 1129 | 1119 | -46 | A" | 1165 | |||
12 | A" | 329 | 326 | 126 | 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.