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' | 3802 | 3606 | 43 | A' | 3564 | |||
2 | A' | 3654 | 3467 | 27 | A' | 3439 | |||
3 | A' | 3010 | 2856 | 2 | A' | 2854 | |||
4 | A' | 1835 | 1741 | -13 | A' | 1754 | |||
5 | A' | 1630 | 1546 | -31 | A' | 1577 | |||
6 | A' | 1443 | 1369 | -21 | A' | 1390 | |||
7 | A' | 1287 | 1221 | -38 | A' | 1258 | |||
8 | A' | 1058 | 1004 | -42 | A' | 1046 | |||
9 | A' | 566 | 537 | -44 | A' | 581 | |||
10 | A" | 1061 | 1006 | -15 | A" | 1021 | |||
11 | A" | 646 | 613 | 10 | A" | 603 | |||
12 | A" | 249i | 236i | -525 | 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.