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' | 3924 | 3721 | 40 | A' | 3681 | |||
2 | A' | 3149 | 2986 | -14 | A' | 3000 | |||
3 | A' | 3049 | 2891 | 47 | A' | 2844 | |||
4 | A' | 1550 | 1470 | -7 | A' | 1477 | |||
5 | A' | 1515 | 1436 | -19 | A' | 1455 | |||
6 | A' | 1408 | 1335 | -10 | A' | 1345 | |||
7 | A' | 1119 | 1061 | 1 | A' | 1060 | |||
8 | A' | 1086 | 1029 | -4 | A' | 1033 | |||
9 | A" | 3088 | 2927 | -33 | A" | 2960 | |||
10 | A" | 1535 | 1455 | -22 | A" | 1477 | |||
11 | A" | 1202 | 1140 | -25 | A" | 1165 | |||
12 | A" | 309 | 293 | 93 | 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.