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 | 779 | 711 | -181 | A1 | 892 | |||
2 | A1 | 473 | 431 | -202 | A1 | 633 | |||
3 | A1 | 357 | 326 | -228 | A1 | 554 | |||
4 | B1 | 307 | 280 | ||||||
5 | B2 | 727 | 664 | ||||||
6 | B2 | 200 | 182 | ||||||
7 | E | 518 | 472 | -346 | E | 818 | |||
8 | E | 317 | 289 | -235 | E | 525 | |||
9 | E | 270i | 246i | -634 | 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.