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' | 3884 | 3696 | 15 | A' | 3681 | |||
2 | A' | 3191 | 3036 | 36 | A' | 3000 | |||
3 | A' | 3060 | 2912 | 68 | A' | 2844 | |||
4 | A' | 1536 | 1461 | -16 | A' | 1477 | |||
5 | A' | 1499 | 1426 | -29 | A' | 1455 | |||
6 | A' | 1385 | 1318 | -27 | A' | 1345 | |||
7 | A' | 1100 | 1047 | -13 | A' | 1060 | |||
8 | A' | 1066 | 1014 | -19 | A' | 1033 | |||
9 | A" | 3128 | 2977 | 17 | A" | 2960 | |||
10 | A" | 1521 | 1448 | -29 | A" | 1477 | |||
11 | A" | 1190 | 1132 | -33 | A" | 1165 | |||
12 | A" | 304 | 290 | 90 | 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.