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 | 3392 | 3095 | 35 | A1 | 3060 | |||
2 | A1 | 1754 | 1600 | 16 | A1 | 1584 | |||
3 | A1 | 1294 | 1181 | ||||||
4 | A1 | 584 | 533 | ||||||
5 | A1 | 114 | 104 | ||||||
6 | A2 | 1069 | 975 | ||||||
7 | A2 | 417 | 381 | ||||||
8 | B1 | 790 | 721 | -2358 | B1 | 3079 | |||
9 | B2 | 3360 | 3066 | ||||||
10 | B2 | 1398 | 1276 | ||||||
11 | B2 | 795 | 725 | ||||||
12 | B2 | 486 | 443 |
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.