Difference between revisions of "Hayalex1"
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| − | ==N<sub>2</sub>F<sub>2</sub> (Project molecule)== | + | ==cis-N<sub>2</sub>F<sub>2</sub> (Project molecule)== |
===Calculation Data=== | ===Calculation Data=== | ||
Optimisation of N<sub>2</sub>F<sub>2</sub> was performed using the following parameters: | Optimisation of N<sub>2</sub>F<sub>2</sub> was performed using the following parameters: | ||
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|} | |} | ||
[[File:AH_N2F2_OPTF_POP_IR.PNG|700px]] | [[File:AH_N2F2_OPTF_POP_IR.PNG|700px]] | ||
| − | |||
* The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6). | * The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6). | ||
* There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible. | * There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible. | ||
| − | * | + | * Vibrational modes 3 and 5 both represent asymmetric N-F stretching vibrations. |
* The highest energy mode is the N=N stretching vibration. | * The highest energy mode is the N=N stretching vibration. | ||
===Charge distribution=== | ===Charge distribution=== | ||
| + | cis-N<sub>2</sub>F<sub>2</sub> | ||
{| class="wikitable" | {| class="wikitable" | ||
| <b>Atom</b> || N || F | | <b>Atom</b> || N || F | ||
| Line 155: | Line 155: | ||
* MOs 1-4 correspond to the core orbitals of the atoms. | * MOs 1-4 correspond to the core orbitals of the atoms. | ||
====Molecular Orbital 9==== | ====Molecular Orbital 9==== | ||
| + | The 9th molecular orbital of cis-N<sub>2</sub>F<sub>2</sub> | ||
| + | |||
[[File:AH_N2F2_OPTF_POP_MO9.PNG|400px]] | [[File:AH_N2F2_OPTF_POP_MO9.PNG|400px]] | ||
| + | [[File:AH_N2F2_OPTF_POP_LCAO.jpg|400px]] | ||
===Log file=== | ===Log file=== | ||
[[FIle:AH_N2F2_OPTF_POP.LOG]] | [[FIle:AH_N2F2_OPTF_POP.LOG]] | ||
Revision as of 01:50, 2 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
cis-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
Data
| Mode | 1 | 2 | 3 | 4 | 5 | 6 |
| Wavenumber (cm-1) | 348 | 561 | 772 | 949 | 987 | 1637 |
| Symmetry | A1 | A2 | B2 | A1 | B2 | A1 |
| Intensity | 1 | 0 | 75 | 75 | 81 | 21 |
- The 3N-6 rule gives us an expected 6 vibrations (3 × 4 - 6 = 6).
- There are only 4 peaks on the IR spectrum because two of the vibrational modes have negligible change in dipole moment, so they are not visible.
- Vibrational modes 3 and 5 both represent asymmetric N-F stretching vibrations.
- The highest energy mode is the N=N stretching vibration.
Charge distribution
cis-N2F2
| Atom | N | F |
| Charge (e) | +0.22 | -0.22 |
Molecular orbital analysis
- MOs 1-4 correspond to the core orbitals of the atoms.
Molecular Orbital 9
The 9th molecular orbital of cis-N2F2
