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' | 3685 | 3665 | -16 | A' | 3681 | |||
2 | A' | 3053 | 3037 | 37 | A' | 3000 | |||
3 | A' | 2920 | 2905 | 61 | A' | 2844 | |||
4 | A' | 1470 | 1462 | -15 | A' | 1477 | |||
5 | A' | 1441 | 1433 | -22 | A' | 1455 | |||
6 | A' | 1319 | 1312 | -33 | A' | 1345 | |||
7 | A' | 1037 | 1032 | -28 | A' | 1060 | |||
8 | A' | 984 | 979 | -54 | A' | 1033 | |||
9 | A" | 2967 | 2952 | -8 | A" | 2960 | |||
10 | A" | 1459 | 1451 | -26 | A" | 1477 | |||
11 | A" | 1134 | 1128 | -37 | A" | 1165 | |||
12 | A" | 308 | 306 | 106 | 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.