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 | A' | 3236 | 3090 | -47 | A' | 3137 | |||
2 | A' | 3108 | 2968 | 760 | A' | 2208 | |||
3 | A' | 2338 | 2232 | 611 | A' | 1621 | |||
4 | A' | 1734 | 1656 | 200 | A' | 1456 | |||
5 | A' | 1510 | 1441 | ||||||
6 | A' | 1230 | 1174 | -41 | A' | 1215 | |||
7 | A' | 981 | 936 | ||||||
8 | A' | 626 | 597 | ||||||
9 | A' | 249 | 238 | ||||||
10 | A" | 1101 | 1051 | -39 | A" | 1090 | |||
11 | A" | 780 | 745 | ||||||
12 | A" | 372 | 355 |
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.