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 | 3476 | 3393 | -209 | A | 3602 | |||
2 | A | 1169 | 1141 | -345 | A | 1486 | |||
3 | A | 1086 | 1060 | -183 | A | 1243 | |||
4 | A | 985 | 961 | -189 | A | 1150 | |||
5 | A | 619 | 605 | -291 | A | 896 | |||
6 | A | 553 | 539 | -284 | A | 823 | |||
7 | A | 362 | 353 | -209 | A | 562 | |||
8 | A | 333 | 325 | -226 | A | 551 | |||
9 | A | 323 | 315 | -203 | A | 518 | |||
10 | A | 277 | 270 | -139 | A | 409 | |||
11 | A | 215 | 210 | -180 | A | 390 | |||
12 | A | 117 | 114 | -152 | A | 266 |
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.