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' | 3560 | 3188 | -362 | A' | 3550 | |||
2 | A' | 1752 | 1568 | -140 | A' | 1708 | |||
3 | A' | 1321 | 1183 | -148 | A' | 1331 | |||
4 | A' | 1253 | 1122 | -203 | A' | 1325 | |||
5 | A' | 911 | 816 | -63 | A' | 879 | |||
6 | A' | 525 | 470 | -177 | A' | 647 | |||
7 | A' | 385 | 344 | -235 | A' | 579 | |||
8 | A" | 585 | 524 | -238 | A" | 762 | |||
9 | A" | 542 | 485 | 29 | A" | 456 |
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.