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 | 3582 | 19 | A' | 3564 | |||
2 | A' | 3610 | 3453 | 14 | A' | 3439 | |||
3 | A' | 2971 | 2843 | -11 | A' | 2854 | |||
4 | A' | 1856 | 1775 | 21 | A' | 1754 | |||
5 | A' | 1642 | 1571 | -6 | A' | 1577 | |||
6 | A' | 1437 | 1374 | -16 | A' | 1390 | |||
7 | A' | 1291 | 1235 | -23 | A' | 1258 | |||
8 | A' | 1065 | 1019 | -27 | A' | 1046 | |||
9 | A' | 564 | 540 | -41 | A' | 581 | |||
10 | A" | 1046 | 1001 | -20 | A" | 1021 | |||
11 | A" | 655 | 627 | 24 | A" | 603 | |||
12 | A" | 151 | 144 | -144 | 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.