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 | 3022 | 2980 | 21 | A1 | 2959 | |||
2 | A1 | 1267 | 1249 | -93 | A1 | 1342 | |||
3 | A1 | 419 | 413 | -101 | A1 | 514 | |||
4 | B1 | 589 | 581 | 56 | B1 | 525 | |||
5 | B2 | 3148 | 3104 | 57 | B2 | 3047 | |||
6 | B2 | 515 | 508 | -36 | B2 | 544 |
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.