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 | 3255 | 3091 | 31 | A1 | 3060 | |||
2 | A1 | 1614 | 1533 | -51 | A1 | 1584 | |||
3 | A1 | 1175 | 1116 | ||||||
4 | A1 | 629 | 597 | ||||||
5 | A1 | 113 | 107 | ||||||
6 | A2 | 922 | 875 | ||||||
7 | A2 | 390 | 371 | ||||||
8 | B1 | 699 | 664 | -2415 | B1 | 3079 | |||
9 | B2 | 3235 | 3072 | ||||||
10 | B2 | 1294 | 1229 | ||||||
11 | B2 | 794 | 754 | ||||||
12 | B2 | 489 | 465 |
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.