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' | 3634 | 3634 | -16 | A' | 3650 | |||
2 | A' | 3309 | 3309 | 14 | A' | 3294 | |||
3 | A' | 1829 | 1829 | 225 | A' | 1605 | |||
4 | A' | 1540 | 1540 | 186 | A' | 1353 | |||
5 | A' | 1249 | 1249 | 133 | A' | 1115 | |||
6 | A' | 1091 | 1091 | 196 | A' | 895 | |||
7 | A" | 3489 | 3489 | 130 | A" | 3359 | |||
8 | A" | 1354 | 1354 | 59 | A" | 1295 | |||
9 | A" | 195 | 195 | -191 | A" | 386 |
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.