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' | 3459 | 3087 | 42 | A' | 3045 | |||
2 | A' | 3263 | 2912 | -57 | A' | 2969 | |||
3 | A' | 3237 | 2889 | -54 | A' | 2943 | |||
4 | A' | 1852 | 1653 | -101 | A' | 1754 | |||
5 | A' | 1648 | 1471 | 17 | A' | 1454 | |||
6 | A' | 1559 | 1391 | -54 | A' | 1445 | |||
7 | A' | 1426 | 1273 | -98 | A' | 1371 | |||
8 | A' | 1219 | 1088 | -119 | A' | 1207 | |||
9 | A' | 1217 | 1086 | -80 | A' | 1166 | |||
10 | A' | 981 | 875 | -50 | A' | 925 | |||
11 | A' | 726 | 648 | -119 | A' | 767 | |||
12 | A' | 294 | 263 | -55 | A' | 318 | |||
13 | A" | 3418 | 3050 | 38 | A" | 3012 | |||
14 | A" | 1632 | 1456 | 13 | A" | 1443 | |||
15 | A" | 1177 | 1050 | -118 | A" | 1168 | |||
16 | A" | 936 | 835 | -197 | A" | 1032 | |||
17 | A" | 325 | 290 | -42 | A" | 332 | |||
18 | A" | 91 | 82 | -48 | A" | 130 |
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.