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' | 3911 | 3767 | 32 | A' | 3735 | |||
2 | A' | 3827 | 3686 | 26 | A' | 3660 | |||
3 | A' | 3767 | 3629 | 28 | A' | 3601 | |||
4 | A' | 1665 | 1604 | -12 | A' | 1616 | |||
5 | A' | 1638 | 1577 | -22 | A' | 1599 | |||
6 | A' | 377 | 363 | 52 | A' | 311 | |||
7 | A' | 186 | 179 | 36 | A' | 143 | |||
8 | A' | 170 | 164 | 61 | A' | 103 | |||
9 | A" | 3932 | 3787 | 42 | A" | 3745 | |||
10 | A" | 631 | 607 | 84 | A" | 523 | |||
11 | A" | 148 | 143 | 35 | A" | 108 | |||
12 | A" | 118 | 114 | 26 | 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.