Rep:Mod:GJ2118mm2

NH3 Molecule

NH3 Optimisation Results

molecule name: Ammonia

calculation method: RB3LYP

basis set: 6-31G(d,p)

final energy E(RB3LYP) : -56.55776861

the point group of your molecule : C3V

test molecule

Summary of results from the Items

         Item               Value     Threshold  Converged?
 Maximum Force            0.000195     0.000450     YES
 RMS     Force            0.000091     0.000300     YES
 Maximum Displacement     0.000444     0.001800     YES
 RMS     Displacement     0.000343     0.001200     YES

Further Information on the Molecule

These values are optimised Values.

Bond length : 1.01798 atomic units

Angle Between bonds : 105.741^o Charge : Hydrogen atom : 0.375 Nitrogen Atom : -1.125

Vibrations for Ammonia Molecule

Measured factor	Reading	Reading
Wavenumber cm-1	1089.5366	1693.9474
Symmetry	A1	E
Intensity	145.3814	13.5533
Image	images	images

We would expect 6 modes of vibration according to 3N-6 rule.

we would expect to see two bands in a spectrum of gaseous ammonia.

H₂ Molecule

H₂ Optimisation Results

molecule name: Hydrogen

calculation method: RB3LYP

basis set: 6-31G(d,p)

final energy E(RB3LYP) : -1.1592802

the point group of your molecule : D*H

test molecule

         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES

Further Information on the Molecule

These values are optimised Values.

Bond Length : 0.6 atomic units

Angle Between bonds : 180^o

Vibrations for Hydrogen Molecule

heading	heading
Wavenumber cm-1	4465.6824
Symmetry	SGG
Intensity	0
Image	images

N₂ Molecule

N₂ Optimisation Results

molecule name: Nitrogen

calculation method: RB3LYP

basis set: 6-31G(d,p)

final energy E(RB3LYP) : -109.52412868

the point group of your molecule : D*H

test molecule

Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES

 

Further Information on the Molecule

These values are optimised Values.

Bond Length : 1.10550 atomic units

Angle Between bonds : 180^o

Vibrations for Nitrogen Molecule

Measured factor	Reading
Wavenumber cm-1	2457.3283
Symmetry	SGG
Intensity	0
Image	images

Haber Bosch Process

E(NH3)= -56.55776861 a.u 2*E(NH3)= -113.1155372 a.u E(N2)= -109.52412868 a.u E(H2)= -1.1592802 a.u 3*E(H2)= −3.4778406 a.u ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= −0.11356792 a.u

ΔE = −298.2 KJ/mol

CH₄ Molecule

CH₄ Optimisation Results

molecule name: Methane

calculation method: RB3LYP

basis set: 6-31G(d,p)

final energy E(RB3LYP) : -40.52275298

the point group of your molecule : T

test molecule

Maximum Force            0.000063     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.000179     0.001800     YES
 RMS     Displacement     0.000095     0.001200     YES


 

Further Information on the Molecule

These values are optimised Values.

Bond Length : 1.07000 atomic units

Angle Between bonds : 109.471^o

Charge :

hydrogen : 0.118 carbon : -0.470

Vibrations for Methane Molecule

Measured factor	Reading
Wavenumber cm-1	1356.2043
Symmetry	T1
Intensity	14.1008
Image	images

Marking

Note: All grades and comments are provisional and subject to change until your grades are officially returned via blackboard. Please do not contact anyone about anything to do with the marking of this lab until you have received your grade from blackboard.

Wiki structure and presentation 0.5/1

Is your wiki page clear and easy to follow, with consistent formatting?

YES

Do you effectively use tables, figures and subheadings to communicate your work?

All of your jmols are broken and they are all captioned "test molecule", they should have captions reflecting the content.

NH3 0/1

Have you completed the calculation and given a link to the file?

No log file link.

Have you included summary and item tables in your wiki?

YES

Have you included a 3d jmol file or an image of the finished structure?

No, it is broken.

Have you included the bond lengths and angles asked for?

YES, though you have used too many decimals points in reporting them.

Have you included the “display vibrations” table?

No

Have you added a table to your wiki listing the wavenumber and intensity of each vibration?

No

Did you do the optional extra of adding images of the vibrations?

No

Have you included answers to the questions about vibrations and charges in the lab script?

No you did not answer most questions.

N2 and H2 0/0.5

Have you completed the calculations and included all relevant information? (summary, item table, structural information, jmol image, vibrations and charges)

No, you did not include log files.

Crystal structure comparison 0/0.5

Have you included a link to a structure from the CCDC that includes a coordinated N2 or H2 molecule?

No

Have you compared your optimised bond distance to the crystal structure bond distance?

No

Haber-Bosch reaction energy calculation 0.5/1

Have you correctly calculated the energies asked for? ΔE=2*E(NH3)-[E(N2)+3*E(H2)]

YES

Have you reported your answers to the correct number of decimal places?

YES

Do your energies have the correct +/- sign?

YES

Have you answered the question, Identify which is more stable the gaseous reactants or the ammonia product?

No

Your choice of small molecule 0/5

Have you completed the calculation and included all relevant information?

No log file.

Have you added information about MOs and charges on atoms?

No

Independence 0/1

If you have finished everything else and have spare time in the lab you could:

Check one of your results against the literature, or

Do an extra calculation on another small molecule, or

Do some deeper analysis on your results so far

no independent work included.