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' | 3624 | 3584 | 20 | A' | 3564 | |||
2 | A' | 3468 | 3430 | -10 | A' | 3439 | |||
3 | A' | 2818 | 2787 | -67 | A' | 2854 | |||
4 | A' | 1835 | 1815 | 61 | A' | 1754 | |||
5 | A' | 1506 | 1490 | -87 | A' | 1577 | |||
6 | A' | 1347 | 1332 | -58 | A' | 1390 | |||
7 | A' | 1258 | 1244 | -14 | A' | 1258 | |||
8 | A' | 1013 | 1002 | -43 | A' | 1046 | |||
9 | A' | 541 | 535 | -46 | A' | 581 | |||
10 | A" | 998 | 987 | -34 | A" | 1021 | |||
11 | A" | 657 | 649 | 47 | A" | 603 | |||
12 | A" | 240 | 237 | -51 | 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.