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' | 3312 | 3149 | ||||||
2 | A' | 3218 | 3060 | ||||||
3 | A' | 3202 | 3045 | ||||||
4 | A' | 1682 | 1599 | ||||||
5 | A' | 1520 | 1445 | ||||||
6 | A' | 1436 | 1366 | ||||||
7 | A' | 1301 | 1237 | ||||||
8 | A' | 1165 | 1108 | ||||||
9 | A' | 912 | 867 | ||||||
10 | A' | 615 | 585 | ||||||
11 | A' | 353 | 336 | -154 | A' | 490 | +-50 | ||
12 | A" | 1003 | 954 | ||||||
13 | A" | 997 | 948 | ||||||
14 | A" | 683 | 650 | ||||||
15 | A" | 177 | 169 | 19 | 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.