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 | 35 | 34 | -2866 | A1' | 2900 | |||
2 | A1' | 3069 | 2913 | 1756 | A1' | 1157 | |||
3 | A1' | 1312 | 1246 | 743 | A1' | 503 | |||
4 | A1' | 536 | 508 | A1" | torsion | ||||
5 | A2 | 3067 | 2911 | -4 | A2" | 2915 | |||
6 | A2 | 1308 | 1242 | 59 | A2" | 1183 | |||
7 | A2 | 637 | 605 | -8 | A2" | 613 | |||
8 | E | 3139 | 2979 | 13 | E' | 2966 | |||
9 | E | 1495 | 1419 | 115 | E' | 1304 | |||
10 | E | 650 | 617 | -87 | E' | 704 | |||
11 | E' | 3139 | 2979 | 2845 | E' | 134 | |||
12 | E' | 1498 | 1422 | -1421 | E" | 2843 | |||
13 | E' | 760 | 722 | -712 | E" | 1434 | |||
14 | E' | 123 | 117 | -503 | 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.