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' | 1746 | 1563 | -174 | A' | 1737 | |||
2 | A' | 1281 | 1147 | -146 | A' | 1293 | |||
3 | A' | 863 | 773 | -36 | A' | 809 | |||
4 | A' | 827 | 740 | -40 | A' | 780 | |||
5 | A' | 548 | 490 | -73 | A' | 563 | |||
6 | A' | 382 | 342 | -92 | A' | 434 | |||
7 | A' | 197 | 176 | -97 | A' | 273 | |||
8 | A" | 532 | 476 | -235 | A" | 711 | |||
9 | A" | 126 | 113 | -11 | A" | 124 |
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.