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 | 3185 | 3108 | 49 | A1 | 3060 | |||
2 | A1 | 1551 | 1514 | -70 | A1 | 1584 | |||
3 | A1 | 1198 | 1169 | ||||||
4 | A1 | 540 | 527 | ||||||
5 | A1 | 104 | 102 | ||||||
6 | A2 | 872 | 851 | ||||||
7 | A2 | 355 | 346 | ||||||
8 | B1 | 689 | 673 | -2406 | B1 | 3079 | |||
9 | B2 | 3156 | 3081 | ||||||
10 | B2 | 1306 | 1274 | ||||||
11 | B2 | 741 | 723 | ||||||
12 | B2 | 445 | 435 |
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.