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' | 3972 | 3767 | 32 | A' | 3735 | |||
2 | A' | 3861 | 3662 | 2 | A' | 3660 | |||
3 | A' | 3825 | 3628 | 27 | A' | 3601 | |||
4 | A' | 1724 | 1636 | 20 | A' | 1616 | |||
5 | A' | 1692 | 1605 | 6 | A' | 1599 | |||
6 | A' | 418 | 397 | 86 | A' | 311 | |||
7 | A' | 201 | 190 | 47 | A' | 143 | |||
8 | A' | 142 | 134 | 31 | A' | 103 | |||
9 | A" | 3979 | 3775 | 30 | A" | 3745 | |||
10 | A" | 644 | 611 | 88 | A" | 523 | |||
11 | A" | 166 | 157 | 49 | A" | 108 | |||
12 | A" | 88 | 84 | -4 | A" | 88 |
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.