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' | 3263 | 3166 | ||||||
2 | A' | 3165 | 3072 | ||||||
3 | A' | 3150 | 3057 | ||||||
4 | A' | 1674 | 1625 | ||||||
5 | A' | 1581 | 1534 | ||||||
6 | A' | 1404 | 1363 | ||||||
7 | A' | 1276 | 1239 | ||||||
8 | A' | 1143 | 1109 | ||||||
9 | A' | 893 | 866 | ||||||
10 | A' | 612 | 594 | ||||||
11 | A' | 351 | 340 | -150 | A' | 490 | +-50 | ||
12 | A" | 1017 | 987 | ||||||
13 | A" | 987 | 957 | ||||||
14 | A" | 677 | 657 | ||||||
15 | A" | 184 | 178 | 28 | A" | 150 | +-20 |
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.