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' | 3117 | 3117 | 160 | A' | 2957 | |||
2 | A' | 2315 | 2315 | 54 | A' | 2261 | |||
3 | A' | 1490 | 1490 | 57 | A' | 1433 | |||
4 | A' | 1319 | 1319 | 55 | A' | 1264 | |||
5 | A' | 1121 | 1121 | 23 | A' | 1098 | |||
6 | A' | 708 | 708 | -1 | A' | 709 | |||
7 | A' | 619 | 619 | 2 | A' | 617 | |||
8 | A' | 391 | 391 | -33 | A' | 424 | |||
9 | A' | 263 | 263 | -19 | A' | 282 | |||
10 | A' | 85 | 85 | -4 | A' | 89 | |||
11 | A" | 3172 | 3172 | 178 | A" | 2994 | |||
12 | A" | 1205 | 1205 | 33 | A" | 1172 | |||
13 | A" | 926 | 926 | 22 | A" | 904 | |||
14 | A" | 260 | 260 | -77 | A" | 337 | |||
15 | A" | 164 | 164 | -12 | A" | 176 |
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.