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' | 1776 | 1687 | -145 | A' | 1832 | |||
2 | A' | 1499 | 1425 | -227 | A' | 1652 | |||
3 | A' | 1175 | 1116 | -189 | A' | 1305 | |||
4 | A' | 726 | 690 | -83 | A' | 773 | |||
5 | A' | 504 | 479 | -148 | A' | 627 | |||
6 | A' | 281 | 267 | 26 | A' | 241 | |||
7 | A' | 137 | 130 | -75 | A' | 205 | |||
8 | A" | 380 | 361 | -53 | A" | 414 | |||
9 | A" | 177 | 168 | 105 | A" | 63 |
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.