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' | 3744 | 3641 | -40 | A' | 3681 | |||
2 | A' | 3112 | 3026 | 26 | A' | 3000 | |||
3 | A' | 2970 | 2888 | 44 | A' | 2844 | |||
4 | A' | 1500 | 1459 | -18 | A' | 1477 | |||
5 | A' | 1474 | 1433 | -22 | A' | 1455 | |||
6 | A' | 1382 | 1344 | -1 | A' | 1345 | |||
7 | A' | 1083 | 1054 | -6 | A' | 1060 | |||
8 | A' | 1051 | 1022 | -11 | A' | 1033 | |||
9 | A" | 3017 | 2934 | -26 | A" | 2960 | |||
10 | A" | 1484 | 1443 | -34 | A" | 1477 | |||
11 | A" | 1156 | 1124 | -41 | A" | 1165 | |||
12 | A" | 339 | 330 | 130 | A" | 200 |
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.