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 | A | 3820 | 3820 | 422 | A | 3398 | |||
2 | A | 3718 | 3718 | 389 | A | 3329 | |||
3 | A | 1872 | 1872 | 230 | A | 1642 | |||
4 | A | 1468 | 1468 | 193 | A | 1275 | |||
5 | A | 1227 | 1227 | 151 | A | 1076 | |||
6 | A | 979 | 979 | 199 | A | 780 | |||
7 | A | 474 | 474 | 97 | A | 377 | |||
8 | B | 3827 | 3827 | 477 | B | 3350 | |||
9 | B | 3707 | 3707 | 393 | B | 3314 | |||
10 | B | 1854 | 1854 | 226 | B | 1628 | |||
11 | B | 1435 | 1435 | 160 | B | 1275 | |||
12 | B | 1112 | 1112 | 146 | B | 966 |
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.