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' | 3841 | 3616 | 53 | A' | 3564 | |||
2 | A' | 3696 | 3479 | 40 | A' | 3439 | |||
3 | A' | 3055 | 2876 | 23 | A' | 2854 | |||
4 | A' | 1849 | 1740 | -14 | A' | 1754 | |||
5 | A' | 1667 | 1570 | -7 | A' | 1577 | |||
6 | A' | 1463 | 1377 | -13 | A' | 1390 | |||
7 | A' | 1304 | 1228 | -30 | A' | 1258 | |||
8 | A' | 1077 | 1014 | -32 | A' | 1046 | |||
9 | A' | 569 | 535 | -46 | A' | 581 | |||
10 | A" | 1066 | 1004 | -17 | A" | 1021 | |||
11 | A" | 642 | 605 | 2 | A" | 603 | |||
12 | A" | 148i | 139i | -428 | A" | 289 |
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.