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' | 3060 | 2921 | 21 | A1' | 2900 | |||
2 | A1' | 1355 | 1293 | 136 | A1' | 1157 | |||
3 | A1' | 579 | 553 | 50 | A1' | 503 | |||
4 | A1" | 43 | 41 | A1" | torsion | ||||
5 | A2" | 3058 | 2919 | 4 | A2" | 2915 | |||
6 | A2" | 1345 | 1284 | 101 | A2" | 1183 | |||
7 | A2" | 626 | 597 | -16 | A2" | 613 | |||
8 | E' | 3125 | 2983 | 17 | E' | 2966 | |||
9 | E' | 1512 | 1443 | 139 | E' | 1304 | |||
10 | E' | 796 | 760 | 56 | E' | 704 | |||
11 | E' | 105i | 101i | -235 | E' | 134 | |||
12 | E" | 3126 | 2984 | 141 | E" | 2843 | |||
13 | E" | 1509 | 1440 | 6 | E" | 1434 | |||
14 | E" | 679 | 648 | 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.