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' | 3599 | 3361 | -59 | A' | 3420 | NH2 s-str | ||
2 | A' | 2393 | 2235 | -35 | A' | 2270 | C#N str | ||
3 | A' | 1665 | 1555 | -40 | A' | 1595 | NH2 scissors | ||
4 | A' | 1086 | 1014 | -41 | A' | 1055 | C-N str | ||
5 | A' | 679 | 634 | 226 | A' | 408 | NH2 wag 0- 49, 1+ 413.6, 1- 714.1 | ||
6 | A' | 490 | 458 | -29 | A' | 487 | NCN bend | ||
7 | A" | 3694 | 3449 | -31 | A" | 3480 | NH2 a-str | ||
8 | A" | 1236 | 1154 | A" | NH2 rock | ||||
9 | A" | 411 | 384 | -51 | 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.