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 | 905 | 858 | -33 | A1 | 892 | |||
2 | B1 | 461 | 437 | -196 | A1 | 633 | |||
3 | E | 860 | 815 | 262 | A1 | 554 | |||
4 | E | 860 | 815 | ||||||
5 | E | 649 | 616 | ||||||
6 | E | 607 | 576 | ||||||
7 | E | 557 | 528 | -290 | E | 818 | |||
8 | E | 524 | 497 | -28 | E | 525 | |||
9 | E | 358 | 339 | -48 | E | 387 |
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.