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' | 3998 | 3836 | ||||||
2 | A' | 740 | 710 | ||||||
3 | A' | 407 | 391 | ||||||
4 | A" | 410 | 393 | ||||||
5 | A" | 295 | 283 | ||||||
6 | E' | 3998 | 3836 | 83 | E' | 3752 | |||
7 | E' | 984 | 944 | 22 | E' | 922 | |||
8 | E' | 414 | 397 | -258 | E' | 655 | |||
9 | E' | 252 | 242 | ||||||
10 | E" | 356 | 341 |
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.