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' | 3835 | 3727 | 46 | A' | 3681 | |||
2 | A' | 3106 | 3018 | 18 | A' | 3000 | |||
3 | A' | 2981 | 2897 | 53 | A' | 2844 | |||
4 | A' | 1487 | 1445 | -32 | A' | 1477 | |||
5 | A' | 1466 | 1425 | -30 | A' | 1455 | |||
6 | A' | 1361 | 1323 | -22 | A' | 1345 | |||
7 | A' | 1075 | 1045 | -15 | A' | 1060 | |||
8 | A' | 1049 | 1020 | -13 | A' | 1033 | |||
9 | A" | 3038 | 2952 | -8 | A" | 2960 | |||
10 | A" | 1476 | 1434 | -43 | A" | 1477 | |||
11 | A" | 1157 | 1124 | -41 | A" | 1165 | |||
12 | A" | 314 | 305 | 105 | 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.