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' | 1715 | 1649 | -183 | A' | 1832 | |||
2 | A' | 1543 | 1483 | -169 | A' | 1652 | |||
3 | A' | 1245 | 1197 | -108 | A' | 1305 | |||
4 | A' | 745 | 716 | -57 | A' | 773 | |||
5 | A' | 630 | 605 | -22 | A' | 627 | |||
6 | A' | 305 | 293 | 52 | A' | 241 | |||
7 | A' | 210 | 202 | -3 | A' | 205 | |||
8 | A" | 450 | 433 | 19 | A" | 414 | |||
9 | A" | 128 | 123 | 60 | 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.