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 | 2308 | 2238 | 49 | A1 | 2189 | |||
2 | A1 | 1650 | 1600 | 13 | A1 | 1587 | |||
3 | A1 | 980 | 951 | 7 | A1 | 944 | |||
4 | A1 | 707 | 685 | 2 | A1 | 683 | |||
5 | A2 | 868 | 841 | -3 | A2 | 844 | |||
6 | B1 | 1670 | 1620 | -563 | B1 | 2183 | |||
7 | B1 | 902 | 875 | 132 | B1 | 743 | |||
8 | B2 | 2311 | 2241 | 640 | B2 | 1601 | |||
9 | B2 | 778 | 754 | -108 | 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.