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' | 3848 | 3701 | 20 | A' | 3681 | |||
2 | A' | 3137 | 3017 | 17 | A' | 3000 | |||
3 | A' | 2993 | 2879 | 35 | A' | 2844 | |||
4 | A' | 1488 | 1431 | -46 | A' | 1477 | |||
5 | A' | 1468 | 1412 | -43 | A' | 1455 | |||
6 | A' | 1384 | 1331 | -14 | A' | 1345 | |||
7 | A' | 1122 | 1079 | 19 | A' | 1060 | |||
8 | A' | 1072 | 1031 | -2 | A' | 1033 | |||
9 | A" | 3048 | 2931 | -29 | A" | 2960 | |||
10 | A" | 1468 | 1413 | -64 | A" | 1477 | |||
11 | A" | 1162 | 1118 | -47 | A" | 1165 | |||
12 | A" | 337 | 324 | 124 | 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.