Difference between revisions of "Thompshann4"
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===Molecular Orbital Diagram=== | ===Molecular Orbital Diagram=== | ||
[[File:MO.PNG|500px]] | [[File:MO.PNG|500px]] | ||
| − | [[File:2A.PNG|250px | + | [[File:2A.PNG|250px]] |
==Project Molecule== | ==Project Molecule== | ||
Revision as of 03:54, 31 March 2026
Contents
NH3 Molecule
calculation data
| name of submitted log file | HTHOMPSON_NH3_OPTF_POP.LOG |
| molecule | NH3 |
| method | RB3LYP |
| basis set | 6-31G(d,p) |
| final energy | -56.556405 |
| RMS gradient | 0.0098 |
| point group | C3V |
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
Optimised molecule image
Jmol rotateable molecule
logfile: [Media:HTHOMPSON_NH3_OPTF_POP.LOG]]
Optimised NH molecule |
Important geometric parameters
Optimised bond distance and angle for NH3
r(N-H)=1.02Â
θ(H-N-H)=106°
Vibrations
| mode | 1 | 2 | 3 | 4 | 5 | 6 |
| wavenumber (cm-1) | 1090 | 1694 | 1694 | 3461 | 3590 | 3590 |
| symmetry | A1 | E | E | A1 | E | E |
| intensity (arbitary units) | 145 | 14 | 14 | 1 | 0 | 0 |
IR Spectra
Atomic charges
Charges of each atom
| N | 1.13 |
| H | 0.38 |
Molecular Orbital Diagram
