Difference between revisions of "Wolfeka"
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| Line 141: | Line 141: | ||
|} | |} | ||
| − | === | + | ===N<sub>2</sub>F<sub>2</sub> charges=== |
| − | [[File: | + | [[File:KATW n2f2opt1chargemap.PNG]] |
{| class="wikitable" | {| class="wikitable" | ||
|Atom||Charge (e) | |Atom||Charge (e) | ||
|- | |- | ||
| − | |N|| | + | |N<sub>2</sub>|| 0.22 |
|- | |- | ||
| − | | | + | |F<sub>2</sub>||-0.22 |
|} | |} | ||
===NH<sub>3</sub> IR spectrum=== | ===NH<sub>3</sub> IR spectrum=== | ||
[[File:Katw NH3 irphoto.PNG]] | [[File:Katw NH3 irphoto.PNG]] | ||
Revision as of 04:31, 31 March 2026
Contents
NH3 molecule
Calculation data
| name of submitted log file | KATW307_nh3opt1.log |
| molecule | NH3 |
| method | RB3LYP |
| basis set | 6-31G(d,p) |
| final energy | -56.557769 |
| RMS gradient | 1.53e-07 |
| point group | C3v |
Item table
Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000006 0.000040 YES
Key bond distances and angles
| r(N-H) bond distance | 1.02Â |
| θ(H-N-H) bond angle | 106° |
Optimised molecule image
File history
3D NH molecule |
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0022 0.0047 0.0163 Low frequencies --- 1089.3674 1693.9284 1693.9284
| mode | 1 | 2 | 3 | 4 | 5 | |
| wavenumber (cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| symmetry | A1 | E | E | A1 | E | E |
| intensity | 145 | 14 | 14 | 1 | 0 | 0 |
NH3 charges
| Atom | Charge (e) |
| N | -1.13 |
| H3 | 0.38 |
NH3 IR spectrum
Project molecule
Calculation data
| name of submitted log file | KATW307_n2f2opt1.log |
| molecule | N2F2 |
| method | RB3LYP |
| basis set | 6-31G(d,p) |
| final energy | -309.0124 |
| RMS gradient | 1.218e-06 |
| point group | C2v |
Item table
Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000001 0.000040 YES
Key bond distances and angles
| r(N-N) bond distance | 1.22Â |
| r(N-F) bond distance | 1.39Â |
| θ(N-N-F) bond angle | 114° |
Optimised molecule image
File history
N2F2 frequencies
3D NH molecule |
Low frequencies --- -0.0011 0.0008 0.0019 3.4929 4.3715 5.1621 Low frequencies --- 347.8732 561.2460 771.6039
| mode | 1 | 2 | 3 | 4 | 5 | 6 |
| wavenumber (cm-1) | 348 | 561 | 772 | 949 | 987 | 1637 |
| symmetry | A1 | A2 | B2 | A1 | B2 | A1 |
| intensity (arbitrary units) | 1 | 0 | 75 | 75 | 81 | 21 |
N2F2 charges
| Atom | Charge (e) |
| N2 | 0.22 |
| F2 | -0.22 |
NH3 IR spectrum
