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' | 3309 | 3091 | ||||||
2 | A' | 3180 | 2971 | ||||||
3 | A' | 1620 | 1514 | 79 | A' | 1435 | |||
4 | A' | 1490 | 1393 | 107 | A' | 1286 | |||
5 | A' | 1252 | 1170 | -71 | A' | 1241 | |||
6 | A' | 650 | 608 | -300 | A' | 908 | |||
7 | A' | 419 | 392 | ||||||
8 | A" | 1127 | 1053 | 205 | A" | 848 | |||
9 | A" | 630 | 588 |
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.