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' | 3731 | 3703 | ||||||
2 | A' | 702 | 696 | ||||||
3 | A' | 493 | 490 | ||||||
4 | A" | 321 | 319 | ||||||
5 | A" | 254 | 252 | ||||||
6 | E' | 3734 | 3706 | -47 | E' | 3752 | |||
7 | E' | 931 | 924 | 2 | E' | 922 | |||
8 | E' | 488 | 484 | -171 | E' | 655 | |||
9 | E' | 225 | 223 | ||||||
10 | E" | 320 | 318 |
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.