Difference between revisions of "Marshaluke"

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<jmol><jmolApplet>
 
<jmol><jmolApplet>
 
   <title>Optimised N<sub>2</sub>F<sub>2</sub> Molecule</title>
 
   <title>Optimised N<sub>2</sub>F<sub>2</sub> Molecule</title>
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   <color>#99CCFF</color>
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   <color>#ADD8E6</color>
 
   <size>249</size>
 
   <size>249</size>
 
   <uploadedFileContents>LAM_N2F2_OPT_POP.LOG</uploadedFileContents>
 
   <uploadedFileContents>LAM_N2F2_OPT_POP.LOG</uploadedFileContents>
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Gaussian copy of IR spectra:
 
Gaussian copy of IR spectra:
  
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[[File:LAM_OPT_NH3_POP_ir.png|400px]]
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[[File:LAM_N2F2_OPT_POP_ir.png|400px]]
  
 
====Questions and Answers====
 
====Questions and Answers====
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1. how many modes do you expect from the 3N-6 rule?
 
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With N being the no. of atoms present, this being 4 in this case. Means that the modes of this molecule would be equal to (3x4)-6 = 6. Suggesting correctly that there are 6 modes
 
  
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2. how many bands (peaks) do you see in the computed spectrum of gaseous ammonia?
 
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There are only two bands present as the other modes have little to no intensity
 
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3. which modes are degenerate (ie have the same energy)?
 
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Modes 2 & 3, as well as 5 & 6 are degenerate.
 
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4. which modes have essentially no intensity?
 
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Modes 4-6 have intensities lesser than 2 which renders them insignificant on the spectrum
 
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5. why are there fewer modes in the spectrum than you would predict from the 3N-6 rule?
 
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Because the degeneracy of some of them cause them to overlap and intensify as well as some of them
 
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not being intense enough to visualise
 
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6. which modes are "bending" vibrations and which are "bond stretch" vibrations?
 
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1-3 are bending vibrations, while 4-6 are stretching vibrations as stretching is high energy and rare.
 
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7. one mode is known as the "umbrella" mode, which one is this?
 
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This is mode 1 as it's vibration looks similar to that of an umbrella caught in wind and at normal state.
 
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8. why is the umbrella mode so intense?
 
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It causes a large dipole moment change
 
  
 
===Charges===
 
===Charges===
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[[File:Colourrange.PNG|200px]]
 
[[File:Colourrange.PNG|200px]]
  
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Table of NH<sub>3</sub> charges:
+
Table of N<sub>2</sub>F<sub>2</sub> charges:
 
{| class="wikitable"
 
{| class="wikitable"
 
|Atom||Charge
 
|Atom||Charge
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|N||-1.13  
 
|N||-1.13  
 
|-
 
|-
−
|H||0.38  
+
|F||0.38  
 
|}
 
|}
  

Revision as of 03:16, 10 April 2025

NH3 Molecule

Calculation Data

Log file name LAM_OPT_NH3_POP.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          0.000000     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-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163
Low Frequencies-- 1089.3674, 1693.9284, 1693.9284

Optimised Structure Image

LAM NH3 OPTF.png

Jmol Rotateable Structure

logfile: Media:LAM_OPT_NH3_POP.LOG

Optimised NH Molecule

Important Geometric Parameters

Optimised bond angle and distance for NH3

Coord Value
r(N-H) 1.02Å
θ 106°

Vibrations

Table of vibrations:

Mode 1 2 3 4 5 6
Wavenumber(cm-1) 1089 1694 1694 3461 3590 3590
Symmetry A1 E E A1 E E
Intensity(arbitrary units) 145 14 14 1 0 0

Gaussian copy of IR spectra:

LAM OPT NH3 POP ir.png

Questions and Answers

Charges

Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125

LAM OPT NH3 CHARGE.png Colourrange.PNG

Table of NH3 charges:

Atom Charge
N -1.13
H 0.38

Molecular Orbitals

Real 2A1 Orbital LCAO Orbital
LAM OPT NH3 POP Orbitals.jpg LCAO.PNG

Project Molecule

Calculation Data

Log file name LAM_N2F2_OPT_POP.LOG
Molecule N2F2
Method RB3LYP
Basis Set 6-31G(d,p)
Final Energy -309.012413
RMS Gradient 0.000004
Point Group C2v

Item Table

 
        Item           Value        Threshold  Converged?
Maximum Force          0.000011     0.000015      YES
RMS     Force          0.000006     0.000010      YES
Maximum Displacement   0.000025     0.000060      YES
RMS     Displacement   0.000015     0.000040      YES

 
Low Frequencies-- -1.0715, -0.0014, -0.0011, -0.0009, 2.6488, 5.3711
Low Frequencies-- 347.8610, 561.2419, 771.5834

Optimised Structure Image

LAM N2F2 OPT.png

Jmol Rotateable Structure

logfile: File:LAM N2F2 OPT POP.LOG

Optimised NF Molecule

Important Geometric Parameters

Optimised bond angle and distance for N2F2

Coord Value
r(N=N) 1.22Å
r(N-F) 1.39Å
θ 114°

Vibrations

Table of vibrations:

Mode 1 2 3 4 5 6
Wavenumber(cm-1) 348 561 771 949 987 1637
Symmetry A1 A2 A1 A1 A1 A1
Intensity(arbitrary units) 1 0 75 75 81 21

Gaussian copy of IR spectra:

LAM N2F2 OPT POP ir.png

Questions and Answers

Charges

Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125

LAM OPT NH3 CHARGE.png Colourrange.PNG

Table of N2F2 charges:

Atom Charge
N -1.13
F 0.38

Molecular Orbitals

Real 2A1 Orbital LCAO Orbital
LAM OPT NH3 POP Orbitals.jpg LCAO.PNG
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