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' | 3439 | 3291 | -266 | A' | 3557 | |||
2 | A' | 1016 | 972 | -335 | A' | 1307 | |||
3 | A' | 794 | 760 | -420 | A' | 1180 | |||
4 | A' | 723 | 692 | -346 | A' | 1038 | |||
5 | A' | 463 | 443 | -268 | A' | 711 | |||
6 | A' | 356 | 340 | -229 | A' | 569 | |||
7 | A' | 306 | 293 | -255 | A' | 548 | |||
8 | A' | 220 | 211 | -194 | A' | 405 | |||
9 | A" | 785 | 751 | -491 | A" | 1242 | |||
10 | A" | 363 | 347 | -229 | A" | 576 | |||
11 | A" | 235 | 225 | -183 | A" | 408 | |||
12 | A" | 62i | 59i | -250 | A" | 191 |
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.