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' | 3985 | 3579 | 15 | A' | 3564 | |||
2 | A' | 3840 | 3448 | 9 | A' | 3439 | |||
3 | A' | 3242 | 2911 | 57 | A' | 2854 | |||
4 | A' | 1971 | 1770 | 16 | A' | 1754 | |||
5 | A' | 1768 | 1588 | 11 | A' | 1577 | |||
6 | A' | 1531 | 1375 | -16 | A' | 1390 | |||
7 | A' | 1353 | 1215 | -43 | A' | 1258 | |||
8 | A' | 1132 | 1016 | -29 | A' | 1046 | |||
9 | A' | 600 | 538 | -43 | A' | 581 | |||
10 | A" | 1161 | 1042 | 21 | A" | 1021 | |||
11 | A" | 654 | 587 | -15 | A" | 603 | |||
12 | A" | 184i | 166i | -454 | A" | 289 |
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.