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' | 3824 | 3690 | 9 | A' | 3681 | |||
2 | A' | 3123 | 3014 | 14 | A' | 3000 | |||
3 | A' | 2979 | 2875 | 31 | A' | 2844 | |||
4 | A' | 1486 | 1434 | -43 | A' | 1477 | |||
5 | A' | 1466 | 1415 | -40 | A' | 1455 | |||
6 | A' | 1378 | 1330 | -15 | A' | 1345 | |||
7 | A' | 1109 | 1071 | 11 | A' | 1060 | |||
8 | A' | 1067 | 1030 | -3 | A' | 1033 | |||
9 | A" | 3033 | 2926 | -34 | A" | 2960 | |||
10 | A" | 1466 | 1415 | -62 | A" | 1477 | |||
11 | A" | 1159 | 1118 | -47 | A" | 1165 | |||
12 | A" | 334 | 322 | 122 | A" | 200 |
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.