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' | 2971 | 2944 | 44 | A1' | 2900 | |||
2 | A1' | 1323 | 1311 | 154 | A1' | 1157 | |||
3 | A1' | 587 | 582 | 79 | A1' | 503 | |||
4 | A1" | 44 | 43 | A1" | torsion | ||||
5 | A2" | 2969 | 2942 | 27 | A2" | 2915 | |||
6 | A2" | 1312 | 1300 | 117 | A2" | 1183 | |||
7 | A2" | 622 | 617 | 4 | A2" | 613 | |||
8 | E' | 3032 | 3005 | 39 | E' | 2966 | |||
9 | E' | 1464 | 1450 | 146 | E' | 1304 | |||
10 | E' | 795 | 788 | 84 | E' | 704 | |||
11 | E' | 122i | 121i | -255 | E' | 134 | |||
12 | E" | 3033 | 3006 | 163 | E" | 2843 | |||
13 | E" | 1459 | 1446 | 12 | E" | 1434 | |||
14 | E" | 671 | 665 | 45 | 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.