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' | 3650 | 3231 | -326 | A' | 3557 | |||
2 | A' | 987 | 873 | -434 | A' | 1307 | |||
3 | A' | 688 | 609 | -571 | A' | 1180 | |||
4 | A' | 610 | 540 | -498 | A' | 1038 | |||
5 | A' | 438 | 388 | -323 | A' | 711 | |||
6 | A' | 201 | 178 | -391 | A' | 569 | |||
7 | A' | 192 | 170 | -378 | A' | 548 | |||
8 | A' | 151 | 134 | -271 | A' | 405 | |||
9 | A" | 688 | 609 | -633 | A" | 1242 | |||
10 | A" | 203 | 179 | -397 | A" | 576 | |||
11 | A" | 153 | 135 | -273 | A" | 408 | |||
12 | A" | 73i | 65i | -256 | 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.