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 | 296 | 294 | -1533 | A1 | 1827 | |||
2 | A1 | 556 | 551 | -16 | A1 | 567 | |||
3 | A1 | 1817 | 1802 | 1517 | A1 | 285 | |||
4 | B1 | 572 | 568 | -12 | B1 | 580 | |||
5 | B2 | 423 | 419 | -430 | B2 | 849 | |||
6 | B2 | 793 | 786 | 346 | B2 | 440 |
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.