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 | 2305 | 2212 | 23 | A1 | 2189 | |||
2 | A1 | 1648 | 1582 | -5 | A1 | 1587 | |||
3 | A1 | 976 | 937 | -7 | A1 | 944 | |||
4 | A1 | 704 | 675 | -8 | A1 | 683 | |||
5 | A2 | 864 | 829 | -15 | A2 | 844 | |||
6 | B1 | 1670 | 1602 | -581 | B1 | 2183 | |||
7 | B1 | 898 | 862 | 119 | B1 | 743 | |||
8 | B2 | 2310 | 2217 | 616 | B2 | 1601 | |||
9 | B2 | 774 | 743 | -119 | 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.