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' | 3771 | 3608 | 44 | A' | 3564 | |||
2 | A' | 3629 | 3472 | 33 | A' | 3439 | |||
3 | A' | 2959 | 2831 | -23 | A' | 2854 | |||
4 | A' | 1853 | 1773 | 18 | A' | 1754 | |||
5 | A' | 1629 | 1558 | -18 | A' | 1577 | |||
6 | A' | 1431 | 1369 | -22 | A' | 1390 | |||
7 | A' | 1287 | 1231 | -27 | A' | 1258 | |||
8 | A' | 1066 | 1020 | -26 | A' | 1046 | |||
9 | A' | 569 | 545 | -36 | A' | 581 | |||
10 | A" | 1059 | 1013 | -8 | A" | 1021 | |||
11 | A" | 657 | 628 | 26 | A" | 603 | |||
12 | A" | 235 | 225 | -64 | 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.