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' | 3290 | 3290 | ||||||
2 | A' | 3216 | 3216 | ||||||
3 | A' | 3194 | 3194 | ||||||
4 | A' | 1679 | 1679 | ||||||
5 | A' | 1478 | 1478 | ||||||
6 | A' | 1313 | 1313 | ||||||
7 | A' | 1223 | 1223 | ||||||
8 | A' | 1115 | 1115 | ||||||
9 | A' | 851 | 851 | ||||||
10 | A' | 592 | 592 | ||||||
11 | A' | 334 | 334 | -156 | A' | 490 | +-50 | ||
12 | A" | 1034 | 1034 | ||||||
13 | A" | 1024 | 1024 | ||||||
14 | A" | 686 | 686 | ||||||
15 | A" | 188 | 188 | 38 | A" | 150 | +-20 |
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.