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' | 3137 | 3094 | -43 | A' | 3137 | |||
2 | A' | 3013 | 2972 | 764 | A' | 2208 | |||
3 | A' | 2218 | 2188 | 567 | A' | 1621 | |||
4 | A' | 1653 | 1630 | 174 | A' | 1456 | |||
5 | A' | 1466 | 1446 | ||||||
6 | A' | 1185 | 1169 | -46 | A' | 1215 | |||
7 | A' | 949 | 936 | ||||||
8 | A' | 593 | 585 | ||||||
9 | A' | 237 | 234 | ||||||
10 | A" | 1032 | 1017 | -73 | A" | 1090 | |||
11 | A" | 753 | 743 | ||||||
12 | A" | 344 | 340 |
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.