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 | 3479 | 3389 | 527 | A1 | 2862 | |||
2 | A1 | 1964 | 1913 | 268 | A1 | 1645 | |||
3 | A1 | 1700 | 1656 | 81 | A1 | 1574 | |||
4 | B1 | 957 | 932 | -71 | B1 | 1003 | |||
5 | B2 | 3351 | 3264 | 459 | B2 | 2805 | |||
6 | B2 | 1247 | 1215 | -73 | B2 | 1288 |
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.