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 | A1' | 2978 | 2931 | 31 | A1' | 2900 | |||
2 | A1' | 1175 | 1156 | -1 | A1' | 1157 | |||
3 | A1' | 587 | 578 | 75 | A1' | 503 | |||
4 | A1" | 37 | 36 | A1" | torsion | ||||
5 | A2" | 2977 | 2930 | 15 | A2" | 2915 | |||
6 | A2" | 1177 | 1158 | -25 | A2" | 1183 | |||
7 | A2" | 662 | 652 | 39 | A2" | 613 | |||
8 | E' | 3066 | 3017 | 51 | E' | 2966 | |||
9 | E' | 1379 | 1356 | 52 | E' | 1304 | |||
10 | E' | 707 | 696 | -8 | E' | 704 | |||
11 | E' | 105 | 103 | -31 | E' | 134 | |||
12 | E" | 3067 | 3018 | 175 | E" | 2843 | |||
13 | E" | 1371 | 1349 | -85 | E" | 1434 | |||
14 | E" | 589 | 580 | -40 | E" | 620 |
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.