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' | 1610 | 1537 | -295 | A' | 1832 | |||
2 | A' | 1491 | 1423 | -229 | A' | 1652 | |||
3 | A' | 1190 | 1136 | -169 | A' | 1305 | |||
4 | A' | 772 | 737 | -36 | A' | 773 | |||
5 | A' | 668 | 637 | 10 | A' | 627 | |||
6 | A' | 351 | 335 | 94 | A' | 241 | |||
7 | A' | 224 | 214 | 9 | A' | 205 | |||
8 | A" | 470 | 449 | 35 | A" | 414 | |||
9 | A" | 161 | 153 | 90 | 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.