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' | 3912 | 3766 | 31 | A' | 3735 | |||
2 | A' | 3816 | 3674 | 14 | A' | 3660 | |||
3 | A' | 3782 | 3640 | 39 | A' | 3601 | |||
4 | A' | 1788 | 1722 | 106 | A' | 1616 | |||
5 | A' | 1749 | 1684 | 85 | A' | 1599 | |||
6 | A' | 406 | 391 | 80 | A' | 311 | |||
7 | A' | 208 | 200 | 57 | A' | 143 | |||
8 | A' | 153 | 147 | 44 | A' | 103 | |||
9 | A" | 3935 | 3788 | 43 | A" | 3745 | |||
10 | A" | 710 | 683 | 160 | A" | 523 | |||
11 | A" | 173 | 167 | 59 | A" | 108 | |||
12 | A" | 85 | 81 | -7 | 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.