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 | 2325 | 2100 | -89 | A1 | 2189 | |||
2 | A1 | 1662 | 1502 | -85 | A1 | 1587 | |||
3 | A1 | 1019 | 920 | -24 | A1 | 944 | |||
4 | A1 | 735 | 664 | -19 | A1 | 683 | |||
5 | A2 | 899 | 812 | -32 | A2 | 844 | |||
6 | B1 | 1682 | 1520 | -663 | B1 | 2183 | |||
7 | B1 | 940 | 849 | 106 | B1 | 743 | |||
8 | B2 | 2328 | 2103 | 502 | B2 | 1601 | |||
9 | B2 | 810 | 732 | -130 | 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.