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 | A1' | 752 | 733 | -83 | A1' | 816 | |||
2 | A1' | 562 | 547 | -101 | A1' | 648 | |||
3 | A2" | 860 | 837 | -110 | A2" | 947 | |||
4 | A2" | 409 | 399 | -176 | A2" | 575 | |||
5 | E' | 867 | 844 | -180 | E' | 1024 | |||
6 | E' | 397 | 387 | -146 | E' | 533 | |||
7 | E' | 170 | 166 | -8 | E' | 174 | |||
8 | E" | 374 | 364 | -156 | E" | 520 |
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.