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' | 3319 | 3117 | -20 | A' | 3137 | |||
2 | A' | 3181 | 2987 | 779 | A' | 2208 | |||
3 | A' | 2180 | 2047 | 426 | A' | 1621 | |||
4 | A' | 1691 | 1588 | 132 | A' | 1456 | |||
5 | A' | 1533 | 1439 | ||||||
6 | A' | 1252 | 1176 | -39 | A' | 1215 | |||
7 | A' | 946 | 889 | ||||||
8 | A' | 609 | 572 | ||||||
9 | A' | 243 | 229 | ||||||
10 | A" | 1100 | 1033 | -57 | A" | 1090 | |||
11 | A" | 776 | 729 | ||||||
12 | A" | 343 | 322 |
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.