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' | 2965 | 2935 | 35 | A1' | 2900 | |||
2 | A1' | 1195 | 1183 | 26 | A1' | 1157 | |||
3 | A1' | 551 | 545 | 42 | A1' | 503 | |||
4 | A1" | 29 | 29 | A1" | torsion | ||||
5 | A2" | 2964 | 2933 | 18 | A2" | 2915 | |||
6 | A2" | 1194 | 1182 | -1 | A2" | 1183 | |||
7 | A2" | 622 | 616 | 3 | A2" | 613 | |||
8 | E' | 3044 | 3013 | 47 | E' | 2966 | |||
9 | E' | 1406 | 1392 | 88 | E' | 1304 | |||
10 | E' | 709 | 702 | -2 | E' | 704 | |||
11 | E' | 97 | 96 | -38 | E' | 134 | |||
12 | E" | 3044 | 3013 | 170 | E" | 2843 | |||
13 | E" | 1400 | 1385 | -49 | E" | 1434 | |||
14 | E" | 598 | 592 | -28 | 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.