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' | 3185 | 3168 | ||||||
2 | A' | 3092 | 3075 | ||||||
3 | A' | 3070 | 3054 | ||||||
4 | A' | 1609 | 1601 | ||||||
5 | A' | 1455 | 1448 | ||||||
6 | A' | 1377 | 1370 | ||||||
7 | A' | 1248 | 1242 | ||||||
8 | A' | 1099 | 1093 | ||||||
9 | A' | 856 | 851 | ||||||
10 | A' | 590 | 587 | ||||||
11 | A' | 340 | 338 | -152 | A' | 490 | +-50 | ||
12 | A" | 965 | 960 | ||||||
13 | A" | 962 | 957 | ||||||
14 | A" | 647 | 644 | ||||||
15 | A" | 179 | 178 | 28 | 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.