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' | 3700 | 3540 | -24 | A' | 3564 | |||
2 | A' | 3564 | 3410 | -29 | A' | 3439 | |||
3 | A' | 2982 | 2853 | -1 | A' | 2854 | |||
4 | A' | 1793 | 1716 | -38 | A' | 1754 | |||
5 | A' | 1677 | 1604 | 27 | A' | 1577 | |||
6 | A' | 1454 | 1391 | 1 | A' | 1390 | |||
7 | A' | 1290 | 1234 | -24 | A' | 1258 | |||
8 | A' | 1079 | 1032 | -14 | A' | 1046 | |||
9 | A' | 570 | 546 | -35 | A' | 581 | |||
10 | A" | 1095 | 1048 | 27 | A" | 1021 | |||
11 | A" | 686 | 657 | 54 | A" | 603 | |||
12 | A" | 521 | 499 | 210 | 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.