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 | 3538 | 3415 | -187 | A | 3602 | |||
2 | A | 1219 | 1177 | -309 | A | 1486 | |||
3 | A | 1148 | 1108 | -135 | A | 1243 | |||
4 | A | 1032 | 996 | -154 | A | 1150 | |||
5 | A | 612 | 591 | -305 | A | 896 | |||
6 | A | 517 | 499 | -324 | A | 823 | |||
7 | A | 395 | 381 | -181 | A | 562 | |||
8 | A | 365 | 352 | -199 | A | 551 | |||
9 | A | 332 | 320 | -198 | A | 518 | |||
10 | A | 261 | 252 | -157 | A | 409 | |||
11 | A | 240 | 231 | -159 | A | 390 | |||
12 | A | 48 | 46 | -220 | 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.