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' | 3885 | 3701 | 20 | A' | 3681 | |||
2 | A' | 3204 | 3053 | 53 | A' | 3000 | |||
3 | A' | 3064 | 2919 | 75 | A' | 2844 | |||
4 | A' | 1539 | 1467 | -10 | A' | 1477 | |||
5 | A' | 1524 | 1452 | -3 | A' | 1455 | |||
6 | A' | 1387 | 1322 | -23 | A' | 1345 | |||
7 | A' | 1102 | 1050 | -10 | A' | 1060 | |||
8 | A' | 1072 | 1022 | -11 | A' | 1033 | |||
9 | A" | 3134 | 2985 | 25 | A" | 2960 | |||
10 | A" | 1516 | 1444 | -33 | A" | 1477 | |||
11 | A" | 1204 | 1147 | -18 | A" | 1165 | |||
12 | A" | 331 | 316 | 116 | 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.