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' | 3105 | 3076 | 31 | A' | 3045 | |||
2 | A' | 2986 | 2959 | -10 | A' | 2969 | |||
3 | A' | 2951 | 2924 | -19 | A' | 2943 | |||
4 | A' | 1760 | 1744 | -10 | A' | 1754 | |||
5 | A' | 1447 | 1434 | -20 | A' | 1454 | |||
6 | A' | 1411 | 1398 | -47 | A' | 1445 | |||
7 | A' | 1343 | 1331 | -40 | A' | 1371 | |||
8 | A' | 1175 | 1164 | -43 | A' | 1207 | |||
9 | A' | 1130 | 1120 | -46 | A' | 1166 | |||
10 | A' | 908 | 899 | -26 | A' | 925 | |||
11 | A' | 756 | 749 | -18 | A' | 767 | |||
12 | A' | 292 | 289 | -29 | A' | 318 | |||
13 | A" | 3060 | 3032 | 20 | A" | 3012 | |||
14 | A" | 1430 | 1417 | -26 | A" | 1443 | |||
15 | A" | 1130 | 1120 | -48 | A" | 1168 | |||
16 | A" | 987 | 978 | -54 | A" | 1032 | |||
17 | A" | 351 | 348 | 16 | A" | 332 | |||
18 | A" | 91 | 90 | -40 | A" | 130 |
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.