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' | 3597 | 3578 | -5 | A' | 3583 | |||
2 | A' | 3100 | 3084 | 33 | A' | 3051 | |||
3 | A' | 2987 | 2971 | 27 | A' | 2944 | |||
4 | A' | 1736 | 1726 | -62 | A' | 1788 | |||
5 | A' | 1440 | 1432 | 2 | A' | 1430 | |||
6 | A' | 1365 | 1358 | -24 | A' | 1382 | |||
7 | A' | 1282 | 1275 | 11 | A' | 1264 | |||
8 | A' | 1152 | 1146 | -36 | A' | 1182 | |||
9 | A' | 961 | 956 | -33 | A' | 989 | |||
10 | A' | 820 | 816 | -31 | A' | 847 | |||
11 | A' | 556 | 553 | -104 | A' | 657 | |||
12 | A' | 409 | 407 | A' | questionable (581 listed) | ||||
13 | A" | 3046 | 3030 | 34 | A" | 2996 | |||
14 | A" | 1446 | 1438 | 8 | A" | 1430 | |||
15 | A" | 1032 | 1026 | -22 | A" | 1048 | |||
16 | A" | 650 | 646 | 4 | A" | 642 | |||
17 | A" | 528 | 525 | -9 | A" | 534 | |||
18 | A" | 57 | 57 | -36 | A" | 93 |
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.