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' | 3252 | 3090 | -47 | A' | 3137 | |||
2 | A' | 3122 | 2966 | 758 | A' | 2208 | |||
3 | A' | 2179 | 2070 | 449 | A' | 1621 | |||
4 | A' | 1670 | 1587 | 131 | A' | 1456 | |||
5 | A' | 1511 | 1436 | ||||||
6 | A' | 1236 | 1175 | -40 | A' | 1215 | |||
7 | A' | 943 | 896 | ||||||
8 | A' | 615 | 585 | ||||||
9 | A' | 246 | 234 | ||||||
10 | A" | 1089 | 1035 | -55 | A" | 1090 | |||
11 | A" | 781 | 742 | ||||||
12 | A" | 360 | 343 |
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.