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' | 3574 | 3370 | -50 | A' | 3420 | NH2 s-str | ||
2 | A' | 2271 | 2142 | -128 | A' | 2270 | C#N str | ||
3 | A' | 1689 | 1593 | -2 | A' | 1595 | NH2 scissors | ||
4 | A' | 1077 | 1016 | -39 | A' | 1055 | C-N str | ||
5 | A' | 694 | 655 | 247 | A' | 408 | NH2 wag 0- 49, 1+ 413.6, 1- 714.1 | ||
6 | A' | 451 | 425 | -62 | A' | 487 | NCN bend | ||
7 | A" | 3680 | 3471 | -9 | A" | 3480 | NH2 a-str | ||
8 | A" | 1233 | 1163 | A" | NH2 rock | ||||
9 | A" | 396 | 373 | -62 | A" | 435 | NCN bend |
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.