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' | 1913 | 1827 | -5 | A' | 1832 | |||
2 | A' | 1885 | 1800 | 148 | A' | 1652 | |||
3 | A' | 1442 | 1377 | 72 | A' | 1305 | |||
4 | A' | 848 | 810 | 37 | A' | 773 | |||
5 | A' | 758 | 724 | 97 | A' | 627 | |||
6 | A' | 343 | 328 | 87 | A' | 241 | |||
7 | A' | 282 | 269 | 64 | A' | 205 | |||
8 | A" | 546 | 521 | 107 | A" | 414 | |||
9 | A" | 144 | 138 | 75 | A" | 63 |
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.