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' | 3740 | 3302 | -281 | A' | 3583 | |||
2 | A' | 3525 | 3113 | 62 | A' | 3051 | |||
3 | A' | 3337 | 2946 | 2 | A' | 2944 | |||
4 | A' | 1923 | 1698 | -90 | A' | 1788 | |||
5 | A' | 1652 | 1459 | 29 | A' | 1430 | |||
6 | A' | 1537 | 1357 | -25 | A' | 1382 | |||
7 | A' | 1475 | 1303 | 39 | A' | 1264 | |||
8 | A' | 1293 | 1142 | -40 | A' | 1182 | |||
9 | A' | 1048 | 926 | -63 | A' | 989 | |||
10 | A' | 878 | 775 | -72 | A' | 847 | |||
11 | A' | 518 | 458 | -199 | A' | 657 | |||
12 | A' | 388 | 342 | A' | questionable (581 listed) | ||||
13 | A" | 3502 | 3093 | 97 | A" | 2996 | |||
14 | A" | 1651 | 1458 | 28 | A" | 1430 | |||
15 | A" | 1107 | 977 | -71 | A" | 1048 | |||
16 | A" | 656 | 580 | -62 | A" | 642 | |||
17 | A" | 526 | 465 | -69 | A" | 534 | |||
18 | A" | 66 | 58 | -35 | 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.