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' | 4163 | 4163 | 428 | A' | 3735 | |||
2 | A' | 4067 | 4067 | 407 | A' | 3660 | |||
3 | A' | 4029 | 4029 | 428 | A' | 3601 | |||
4 | A' | 1853 | 1853 | 237 | A' | 1616 | |||
5 | A' | 1824 | 1824 | 225 | A' | 1599 | |||
6 | A' | 383 | 383 | 72 | A' | 311 | |||
7 | A' | 181 | 181 | 38 | A' | 143 | |||
8 | A' | 133 | 133 | 30 | A' | 103 | |||
9 | A" | 4180 | 4180 | 435 | A" | 3745 | |||
10 | A" | 619 | 619 | 96 | A" | 523 | |||
11 | A" | 140 | 140 | 32 | A" | 108 | |||
12 | A" | 113 | 113 | 25 | 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.