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 | 1259 | 1248 | -169 | A1 | 1417 | |||
2 | A1 | 754 | 747 | -126 | A1 | 873 | |||
3 | A1 | 381 | 378 | -94 | A1 | 472 | |||
4 | E | 931 | 923 | -68 | E | 991 | |||
5 | E | 360 | 357 | -125 | E | 482 | |||
6 | E | 262 | 259 | -77 | E | 336 |
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.