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 | 2206 | 2206 | 17 | A1 | 2189 | |||
2 | A1 | 1577 | 1577 | -10 | A1 | 1587 | |||
3 | A1 | 950 | 950 | 6 | A1 | 944 | |||
4 | A1 | 678 | 678 | -5 | A1 | 683 | |||
5 | A2 | 844 | 844 | -0 | A2 | 844 | |||
6 | B1 | 1599 | 1599 | -584 | B1 | 2183 | |||
7 | B1 | 827 | 827 | 84 | B1 | 743 | |||
8 | B2 | 2213 | 2213 | 612 | B2 | 1601 | |||
9 | B2 | 721 | 721 | -141 | B2 | 862 |
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.