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' | 3777 | 3593 | 30 | A' | 3564 | |||
2 | A' | 3634 | 3458 | 18 | A' | 3439 | |||
3 | A' | 3033 | 2886 | 32 | A' | 2854 | |||
4 | A' | 1797 | 1710 | -44 | A' | 1754 | |||
5 | A' | 1629 | 1550 | -27 | A' | 1577 | |||
6 | A' | 1429 | 1360 | -31 | A' | 1390 | |||
7 | A' | 1283 | 1221 | -37 | A' | 1258 | |||
8 | A' | 1051 | 999 | -46 | A' | 1046 | |||
9 | A' | 563 | 535 | -46 | A' | 581 | |||
10 | A" | 1066 | 1014 | -7 | A" | 1021 | |||
11 | A" | 641 | 610 | 7 | A" | 603 | |||
12 | A" | 177 | 169 | -120 | 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.