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' | 3786 | 3647 | ||||||
2 | A' | 765 | 737 | ||||||
3 | A' | 509 | 490 | ||||||
4 | A" | 293 | 283 | ||||||
5 | A" | 246 | 237 | ||||||
6 | E' | 3788 | 3649 | -104 | E' | 3752 | |||
7 | E' | 1026 | 988 | 67 | E' | 922 | |||
8 | E' | 521 | 501 | -154 | E' | 655 | |||
9 | E' | 265 | 256 | ||||||
10 | E" | 272 | 262 |
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.