Difference between revisions of "Hayalex1"
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====Molecular structure==== | ====Molecular structure==== | ||
| − | [[File: | + | [[File:AH_N2F2_OPTF.PNG|frame|left|N₂F₂]]<br style=clear:both;"/> |
<jmol><jmolApplet> | <jmol><jmolApplet> | ||
| − | <title> | + | <title>N₂F₂ 3D view</title> |
<color>#8080cc</color> | <color>#8080cc</color> | ||
<size>272</size> | <size>272</size> | ||
| − | <uploadedFileContents> | + | <uploadedFileContents>AH_N2F2_OPTF_POP.LOG</uploadedFileContents> |
</jmolApplet></jmol> | </jmolApplet></jmol> | ||
Revision as of 04:09, 1 April 2026
Contents
NH3
Calculation Data
Optimisation of NH3 was performed using the following parameters:
| Log file | AH_opf_pop.log |
| Molecule | NH3 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | -56.55777 au |
| RMS gradient | 0.000000 |
| Point group | C3V |
Convergence data
The following data was collected from the log file, confirming convergence.
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
Low frequencies
Low frequencies --- -5.6864 -3.6131 -3.6124 0.0017 0.0048 0.0162 Low frequencies --- 1089.3674 1693.9284 1693.9284
Optimised molecule
Molecule parameters
- r(N-H): 1.02Â
- θ(H-N-H): 106°
Molecular structure
NH₃ top-down view
NH₃ 3D view |
Vibrational analysis and IR spectrum
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber (cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| Symmetry | A1 | E | E | A1 | E | E |
| Intensity | 145 | 14 | 14 | 1 | 0 | 0 |
Charge distribution
| Atom | N | H |
| Charge (e) | -1.13 | +0.38 |
Log file
N2F2(Project molecule)
Calculation Data
Optimisation of N2F2 was performed using the following parameters:
| Log file | AH_N2F2_OPTF_POP.LOG |
| Molecule | N2F2 |
| Method | RB3LYP |
| Basis set | 6-31G(d,p) |
| Final energy | -309.01241 au |
| RMS gradient | 0.000000 |
| Point group | C2V |
Convergence data
The following data was collected from the log file, confirming convergence.
Item table
Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES
Low frequencies
Low frequencies --- 0.0014 0.0022 0.0022 3.2225 4.3532 5.1001 Low frequencies --- 347.8772 561.2472 771.6105
Optimised molecule
Molecule parameters
- r(N-F): 1.39Â
- r(N=N): 1.22Â
- θ(F-N=N): 114°
- θ(F-N=N-F): 0°
Molecular structure
N₂F₂
N₂F₂ 3D view |
Vibrational analysis and IR spectrum
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber (cm-1) | 1089 | 1694 | 1694 | 3461 | 3590 | 3590 |
| Symmetry | A1 | E | E | A1 | E | E |
| Intensity | 145 | 14 | 14 | 1 | 0 | 0 |
Charge distribution
| Atom | N | H |
| Charge (e) | -1.13 | +0.38 |
