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' | 3706 | 3567 | 86 | A' | 3481 | |||
2 | A' | 3555 | 3422 | 102 | A' | 3320 | |||
3 | A' | 3120 | 3003 | 13 | A' | 2990 | |||
4 | A' | 1639 | 1577 | -35 | A' | 1612 | |||
5 | A' | 1449 | 1395 | -48 | A' | 1443 | |||
6 | A' | 1294 | 1246 | -79 | A' | 1325 | |||
7 | A' | 1130 | 1087 | -38 | A' | 1125 | |||
8 | A' | 877 | 844 | 1 | A' | 843 | |||
9 | A' | 425 | 409 | -30 | A' | 439 | |||
10 | A" | 933 | 898 | -87 | A" | 985 | |||
11 | A" | 605 | 582 | -88 | A" | 670 | |||
12 | A" | 274 | 264 | -129 | A" | 393 |
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.