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' | 3460 | 3311 | -29 | A' | 3340 | |||
2 | A' | 2451 | 2345 | 205 | A' | 2140 | |||
3 | A' | 1181 | 1130 | -134 | A' | 1264 | |||
4 | A' | 944 | 903 | -247 | A' | 1151 | |||
5 | A' | 535 | 512 | -22 | A' | 534 | |||
6 | A" | 459 | 439 | -168 | A" | 607 |
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.