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' | 2102 | 1898 | 66 | A' | 1832 | |||
2 | A' | 1975 | 1782 | 130 | A' | 1652 | |||
3 | A' | 1612 | 1455 | 150 | A' | 1305 | |||
4 | A' | 928 | 838 | 65 | A' | 773 | |||
5 | A' | 868 | 784 | 157 | A' | 627 | |||
6 | A' | 449 | 405 | 164 | A' | 241 | |||
7 | A' | 373 | 337 | 132 | A' | 205 | |||
8 | A" | 686 | 620 | 206 | A" | 414 | |||
9 | A" | 115 | 104 | 41 | 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.