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' | 3476 | 3130 | ||||||
2 | A' | 3400 | 3061 | ||||||
3 | A' | 3362 | 3027 | ||||||
4 | A' | 1824 | 1642 | ||||||
5 | A' | 1751 | 1576 | ||||||
6 | A' | 1564 | 1409 | ||||||
7 | A' | 1412 | 1272 | ||||||
8 | A' | 1276 | 1149 | ||||||
9 | A' | 993 | 895 | ||||||
10 | A' | 648 | 583 | ||||||
11 | A' | 374 | 337 | -153 | A' | 490 | +-50 | ||
12 | A" | 1180 | 1062 | ||||||
13 | A" | 1106 | 996 | ||||||
14 | A" | 763 | 687 | ||||||
15 | A" | 195 | 176 | 26 | 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.