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 | A' | 3464 | 3205 | -365 | A' | 3570 | |||
2 | A' | 3111 | 2878 | -65 | A' | 2943 | |||
3 | A' | 1785 | 1652 | -118 | A' | 1770 | |||
4 | A' | 1422 | 1316 | -71 | A' | 1387 | |||
5 | A' | 1335 | 1235 | 6 | A' | 1229 | |||
6 | A' | 1043 | 965 | -140 | A' | 1105 | |||
7 | A' | 520 | 481 | -144 | A' | 625 | |||
8 | A" | 926 | 857 | -176 | A" | 1033 | |||
9 | A" | 663 | 614 | -24 | A" | 638 |
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.