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' | 3908 | 3540 | -195 | A' | 3735 | |||
2 | A' | 3833 | 3471 | -189 | A' | 3660 | |||
3 | A' | 3729 | 3377 | -224 | A' | 3601 | |||
4 | A' | 1854 | 1679 | 63 | A' | 1616 | |||
5 | A' | 1793 | 1623 | 24 | A' | 1599 | |||
6 | A' | 490 | 444 | 133 | A' | 311 | |||
7 | A' | 245 | 222 | 79 | A' | 143 | |||
8 | A' | 201 | 182 | 79 | A' | 103 | |||
9 | A" | 3962 | 3588 | -157 | A" | 3745 | |||
10 | A" | 832 | 753 | 230 | A" | 523 | |||
11 | A" | 205 | 185 | 77 | A" | 108 | |||
12 | A" | 151 | 137 | 49 | 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.