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' | 3863 | 3715 | 34 | A' | 3681 | |||
2 | A' | 3112 | 2993 | -7 | A' | 3000 | |||
3 | A' | 2989 | 2874 | 30 | A' | 2844 | |||
4 | A' | 1506 | 1448 | -29 | A' | 1477 | |||
5 | A' | 1476 | 1419 | -36 | A' | 1455 | |||
6 | A' | 1375 | 1322 | -23 | A' | 1345 | |||
7 | A' | 1096 | 1053 | -7 | A' | 1060 | |||
8 | A' | 1059 | 1018 | -15 | A' | 1033 | |||
9 | A" | 3037 | 2921 | -39 | A" | 2960 | |||
10 | A" | 1490 | 1433 | -44 | A" | 1477 | |||
11 | A" | 1171 | 1126 | -39 | A" | 1165 | |||
12 | A" | 301 | 290 | 90 | 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.