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 | 1016 | 980 | 89 | A1 | 892 | |||
2 | A1 | 592 | 571 | -62 | A1 | 633 | |||
3 | A1 | 331 | 320 | -234 | A1 | 554 | |||
4 | B1 | 327 | 316 | ||||||
5 | B2 | 2900 | 2800 | ||||||
6 | B2 | 258 | 249 | ||||||
7 | E | 946 | 914 | 96 | E | 818 | |||
8 | E | 382 | 369 | -156 | E | 525 | |||
9 | E | 258 | 249 | -139 | 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.