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' | 756 | 727 | -89 | A1' | 816 | |||
2 | A1' | 709 | 681 | 33 | A1' | 648 | |||
3 | A2" | 1042 | 1001 | 54 | A2" | 947 | |||
4 | A2" | 474 | 455 | -120 | A2" | 575 | |||
5 | E' | 1053 | 1012 | -12 | E' | 1024 | |||
6 | E' | 439 | 422 | -111 | E' | 533 | |||
7 | E' | 161 | 155 | -19 | E' | 174 | |||
8 | E" | 407 | 391 | -129 | 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.