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 | 3372 | 3080 | 21 | A1 | 3060 | |||
2 | A1 | 1707 | 1559 | -25 | A1 | 1584 | |||
3 | A1 | 1248 | 1140 | ||||||
4 | A1 | 651 | 595 | ||||||
5 | A1 | 101 | 92 | ||||||
6 | A2 | 922 | 842 | ||||||
7 | A2 | 383 | 350 | ||||||
8 | B1 | 699 | 639 | -2440 | B1 | 3079 | |||
9 | B2 | 3349 | 3060 | ||||||
10 | B2 | 1386 | 1267 | ||||||
11 | B2 | 841 | 768 | ||||||
12 | B2 | 514 | 469 |
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.