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' | 3241 | 3100 | -37 | A' | 3137 | |||
2 | A' | 3114 | 2979 | 771 | A' | 2208 | |||
3 | A' | 2346 | 2245 | 624 | A' | 1621 | |||
4 | A' | 1740 | 1665 | 209 | A' | 1456 | |||
5 | A' | 1512 | 1446 | ||||||
6 | A' | 1231 | 1178 | -37 | A' | 1215 | |||
7 | A' | 979 | 936 | ||||||
8 | A' | 623 | 596 | ||||||
9 | A' | 248 | 237 | ||||||
10 | A" | 1102 | 1055 | -35 | A" | 1090 | |||
11 | A" | 781 | 747 | ||||||
12 | A" | 371 | 355 |
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.