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' | 1622 | 1563 | -269 | A' | 1832 | |||
2 | A' | 1447 | 1395 | -257 | A' | 1652 | |||
3 | A' | 1200 | 1156 | -149 | A' | 1305 | |||
4 | A' | 739 | 712 | -61 | A' | 773 | |||
5 | A' | 618 | 596 | -31 | A' | 627 | |||
6 | A' | 295 | 284 | 43 | A' | 241 | |||
7 | A' | 210 | 202 | -3 | A' | 205 | |||
8 | A" | 451 | 435 | 21 | A" | 414 | |||
9 | A" | 139 | 134 | 71 | 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.