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' | 3011 | 2906 | 6 | A1' | 2900 | |||
2 | A1' | 1250 | 1207 | 50 | A1' | 1157 | |||
3 | A1' | 548 | 529 | 26 | A1' | 503 | |||
4 | A1" | 29 | 28 | A1" | torsion | ||||
5 | A2" | 3009 | 2904 | -11 | A2" | 2915 | |||
6 | A2" | 1248 | 1204 | 21 | A2" | 1183 | |||
7 | A2" | 622 | 600 | -13 | A2" | 613 | |||
8 | E' | 3081 | 2973 | 7 | E' | 2966 | |||
9 | E' | 1468 | 1417 | 113 | E' | 1304 | |||
10 | E' | 717 | 692 | -12 | E' | 704 | |||
11 | E' | 99 | 96 | -38 | E' | 134 | |||
12 | E" | 3081 | 2973 | 130 | E" | 2843 | |||
13 | E" | 1463 | 1412 | -22 | E" | 1434 | |||
14 | E" | 607 | 586 | -34 | 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.