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' | 3394 | 3084 | ||||||
2 | A' | 3332 | 3027 | ||||||
3 | A' | 3300 | 2998 | ||||||
4 | A' | 1900 | 1726 | ||||||
5 | A' | 1824 | 1657 | ||||||
6 | A' | 1537 | 1397 | ||||||
7 | A' | 1398 | 1270 | ||||||
8 | A' | 1268 | 1152 | ||||||
9 | A' | 979 | 889 | ||||||
10 | A' | 664 | 603 | ||||||
11 | A' | 385 | 349 | -141 | A' | 490 | +-50 | ||
12 | A" | 1133 | 1030 | ||||||
13 | A" | 1093 | 993 | ||||||
14 | A" | 753 | 684 | ||||||
15 | A" | 188 | 171 | 21 | 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.