Difference between revisions of "Wolfeka"
Jump to navigation
Jump to search
| Line 26: | Line 26: | ||
</pre> | </pre> | ||
| − | ===Key bond distances and angles=== | + | ===Optimised molecule image=== |
| + | [[File:KATW nh3opt1finalimage.png|150px]] | ||
| + | <jmol><jmolApplet> | ||
| + | <title>3D NH<sub>3</sub> molecule</title> | ||
| + | <color>#ff82a8</color> | ||
| + | <size>200</size> | ||
| + | <uploadedFileContents>KATW307 NH3OPT1.LOG</uploadedFileContents> | ||
| + | </jmolApplet></jmol> | ||
| + | ====Key bond distances and angles==== | ||
{| class="wikitable" | {| class="wikitable" | ||
|r(N-H) bond distance|| 1.02Â | |r(N-H) bond distance|| 1.02Â | ||
| Line 32: | Line 40: | ||
| θ(H-N-H) bond angle|| 106° | | θ(H-N-H) bond angle|| 106° | ||
|} | |} | ||
| − | |||
| − | |||
| − | |||
===File history=== | ===File history=== | ||
[[Media:KATW307 NH3OPT1.LOG]] | [[Media:KATW307 NH3OPT1.LOG]] | ||
| − | + | ===NH<sub>3</sub> IR spectrum=== | |
| − | + | [[File:Katw NH3 irphoto.PNG]] | |
| − | |||
| − | |||
| − | |||
| − | |||
<pre> | <pre> | ||
| Line 52: | Line 53: | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |mode||1||2||3||4||5 | + | |mode||1||2||3||4||5||6 |
|- | |- | ||
|wavenumber (cm<sup>-1</sup>)||1089||1694||1694||3461||3590||3590 | |wavenumber (cm<sup>-1</sup>)||1089||1694||1694||3461||3590||3590 | ||
| Line 70: | Line 71: | ||
|H<sub>3</sub>||0.38 | |H<sub>3</sub>||0.38 | ||
|} | |} | ||
| − | |||
| − | |||
| − | |||
== Project molecule == | == Project molecule == | ||
| Line 102: | Line 100: | ||
</pre> | </pre> | ||
| − | ===Key bond distances and angles=== | + | ===Optimised molecule image=== |
| + | [[File:KATW n2f2opt1image.PNG|150px]] | ||
| + | <jmol><jmolApplet> | ||
| + | <title>3D NH<sub>3</sub> molecule</title> | ||
| + | <color>#ff82a8</color> | ||
| + | <size>200</size> | ||
| + | <uploadedFileContents>KATW307 N2F2OPT1.log</uploadedFileContents> | ||
| + | </jmolApplet></jmol> | ||
| + | ====Key bond distances and angles==== | ||
{| class="wikitable" | {| class="wikitable" | ||
|r(N-N) bond distance|| 1.22Â | |r(N-N) bond distance|| 1.22Â | ||
| Line 110: | Line 116: | ||
| θ(N-N-F) bond angle|| 114° | | θ(N-N-F) bond angle|| 114° | ||
|} | |} | ||
| − | |||
| − | |||
| − | |||
===File history=== | ===File history=== | ||
[[Media:KATW307 N2F2OPT1.log]] | [[Media:KATW307 N2F2OPT1.log]] | ||
| − | ===N<sub>2</sub>F<sub>2</sub> frequencies=== | + | ===N<sub>2</sub>F<sub>2</sub> frequencies=== |
| + | |||
| − | + | ===N<sub>2</sub>F<sub>2</sub> IR spectrum=== | |
| − | + | [[File:KATW n2f2IR.PNG]] | |
| − | |||
| − | |||
| − | |||
| − | |||
<pre> | <pre> | ||
| Line 151: | Line 151: | ||
|} | |} | ||
| − | |||
| − | |||
Revision as of 01:33, 2 April 2026
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
Optimised molecule image
3D NH molecule |
Key bond distances and angles
| r(N-H) bond distance | 1.02Â |
| θ(H-N-H) bond angle | 106° |
File history
NH3 IR spectrum
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 | 6 |
| 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 |
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
Optimised molecule image
3D NH molecule |
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° |
File history
N2F2 frequencies
N2F2 IR spectrum
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 |
Questions and answers
1. The molecule from the log file does not have bonds between the F and N atoms, what is going on here?
The program running the optimization works under an assumption of what the length of the F and N atoms should be, and since the optimization put their bond length as longer than this assumed value, the program did not include a bond there. As the atoms get closer the program will include a bond between the atoms.
2. For your IR analysis how many vibrations are expected from the 3N-6 rule?
3N-6 where N is the number of atoms would give N=4 and 3(4)-6= 6 vibrational modes, this is consistent with the number of vibrational modes obtained in the optimization as well.
3. Why are there only 4 peaks in the IR spectrum?
The A1 vibrational mode at 348 cm-1 and the A2 vibrational mode at 561 cm-1 both have an intensity of close to zero and were not detected by the IR
4. For your IR analysis which vibration is the asymmetric N-F stretch?
Vibrational mode 3
5. For your IR analysis what is the nature of the highest energy vibration?
Symmetrical N-N bond stretching, vibrational mode 6
