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' | 3123 | 3091 | -46 | A' | 3137 | |||
2 | A' | 3003 | 2972 | 764 | A' | 2208 | |||
3 | A' | 2216 | 2193 | 572 | A' | 1621 | |||
4 | A' | 1648 | 1631 | 175 | A' | 1456 | |||
5 | A' | 1456 | 1441 | ||||||
6 | A' | 1178 | 1166 | -49 | A' | 1215 | |||
7 | A' | 947 | 937 | ||||||
8 | A' | 609 | 603 | ||||||
9 | A' | 244 | 241 | ||||||
10 | A" | 1031 | 1021 | -69 | A" | 1090 | |||
11 | A" | 762 | 754 | ||||||
12 | A" | 368 | 364 |
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.