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' | 3258 | 3080 | -57 | A' | 3137 | |||
2 | A' | 3140 | 2969 | 761 | A' | 2208 | |||
3 | A' | 2343 | 2216 | 595 | A' | 1621 | |||
4 | A' | 1723 | 1629 | 173 | A' | 1456 | |||
5 | A' | 1519 | 1436 | ||||||
6 | A' | 1250 | 1182 | -33 | A' | 1215 | |||
7 | A' | 946 | 895 | ||||||
8 | A' | 640 | 605 | ||||||
9 | A' | 256 | 242 | ||||||
10 | A" | 1113 | 1053 | -37 | A" | 1090 | |||
11 | A" | 790 | 747 | ||||||
12 | A" | 384 | 363 |
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.