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 | 845 | 814 | -77 | A1 | 892 | |||
2 | A1 | 586 | 565 | -68 | A1 | 633 | |||
3 | A1 | 471 | 454 | -100 | A1 | 554 | |||
4 | B1 | 405 | 390 | ||||||
5 | B2 | 545 | 526 | ||||||
6 | B2 | 200 | 193 | ||||||
7 | E | 764 | 737 | -81 | E | 818 | |||
8 | E | 454 | 438 | -87 | E | 525 | |||
9 | E | 311 | 300 | -87 | 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.