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 | A1 | 982 | 976 | -129 | A1 | 1105 | |||
2 | A1 | 678 | 673 | -108 | A1 | 781 | |||
3 | A1 | 390 | 387 | -89 | A1 | 476 | |||
4 | E | 1204 | 1197 | -15 | E | 1212 | |||
5 | E | 503 | 500 | -63 | E | 563 | |||
6 | E | 302 | 300 | -50 | E | 350 |
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.