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' | 3020 | 2937 | 37 | A1' | 2900 | |||
2 | A1' | 1363 | 1325 | 168 | A1' | 1157 | |||
3 | A1' | 527 | 512 | 9 | A1' | 503 | |||
4 | A1" | 30 | 29 | A1" | torsion | ||||
5 | A2" | 3019 | 2935 | 20 | A2" | 2915 | |||
6 | A2" | 1352 | 1314 | 131 | A2" | 1183 | |||
7 | A2" | 576 | 560 | -53 | A2" | 613 | |||
8 | E' | 3080 | 2994 | 28 | E' | 2966 | |||
9 | E' | 1521 | 1479 | 175 | E' | 1304 | |||
10 | E' | 767 | 745 | 41 | E' | 704 | |||
11 | E' | 93i | 90i | -224 | E' | 134 | |||
12 | E" | 3080 | 2995 | 152 | E" | 2843 | |||
13 | E" | 1521 | 1478 | 44 | E" | 1434 | |||
14 | E" | 650 | 632 | 12 | 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.