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' | 3847 | 3664 | 81 | A' | 3583 | |||
2 | A' | 3219 | 3065 | 14 | A' | 3051 | |||
3 | A' | 3092 | 2944 | 0 | A' | 2944 | |||
4 | A' | 1868 | 1779 | -9 | A' | 1788 | |||
5 | A' | 1477 | 1407 | -23 | A' | 1430 | |||
6 | A' | 1430 | 1362 | -20 | A' | 1382 | |||
7 | A' | 1357 | 1292 | 28 | A' | 1264 | |||
8 | A' | 1233 | 1174 | -8 | A' | 1182 | |||
9 | A' | 1018 | 970 | -19 | A' | 989 | |||
10 | A' | 882 | 840 | -7 | A' | 847 | |||
11 | A' | 591 | 563 | -94 | A' | 657 | |||
12 | A' | 430 | 410 | A' | questionable (581 listed) | ||||
13 | A" | 3171 | 3020 | 24 | A" | 2996 | |||
14 | A" | 1483 | 1412 | -18 | A" | 1430 | |||
15 | A" | 1065 | 1014 | -34 | A" | 1048 | |||
16 | A" | 674 | 641 | -1 | A" | 642 | |||
17 | A" | 543 | 517 | -17 | A" | 534 | |||
18 | A" | 112i | 107i | -200 | 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.