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 | 2261 | 2186 | -3 | A1 | 2189 | |||
2 | A1 | 1617 | 1563 | -24 | A1 | 1587 | |||
3 | A1 | 957 | 926 | -18 | A1 | 944 | |||
4 | A1 | 689 | 666 | -17 | A1 | 683 | |||
5 | A2 | 852 | 824 | -20 | A2 | 844 | |||
6 | B1 | 1638 | 1584 | -599 | B1 | 2183 | |||
7 | B1 | 875 | 846 | 103 | B1 | 743 | |||
8 | B2 | 2267 | 2192 | 591 | B2 | 1601 | |||
9 | B2 | 754 | 729 | -133 | 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.