Hartwyat

Comments

It's great that you have a working wiki however, your answers could have been elaborated more thoroughly. Also, it would have been nice if you had focused a bit more on enhancing the visual appeal of the wiki. If you have any queries or want more detailed feedback on your computational lab, please contact Prof. Hunt.

NH3 Molecule

Log file name: NH3_optimisation_1.0_WOH
Media: NH3_OPTIMISATION_1.0_WOH.LOG

Calculation Data

Molecule	NH3
Calculation Method	RB3LYP
Basis Set	6-31G(d,p)
Final Energy in Atomic Units	-56.557769
RMS Gradient	0.0000001
Point group	C3V
Bond Length	1.02Â
Bond Angle	106°

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
	

Optimized molecule image

3D Image

^{jsmol image will disappear at some point, just reload the page if this happens}

IR Data

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

 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0012    0.0045    0.0163
 Low frequencies --- 1089.3674 1693.9284 1693.9284
	

IR Spectra

Charge Distribution

Atom	Charge
Nitrogen	-1.13
Hydrogen (x3)	0.38

Photo of Charges

Project Molecule

N₂F₂ log file:

Media:N2F2_OPTIMSATION_WOH.LOG

Calculation Data

Molecule	N2F2
Calculation Method	RB3LYP
Basis Set	6-31G(d,p)
Final Energy in Atomic Units	-309.012410
RMS Gradient	0.0000003
Point group	C2V
Bond Length between N=N	1.22Â
Bond Length between N-F	1.39Â
Bond Angle F-N=N	114°

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
		

The value is lower than the threshold showing that the optimization has completed correctly and has converged

Optimized molecule image

3D Image

^{jsmol image will disappear at some point, just reload the page if this happens}

IR Data

Mode	wavenumber(cm-1	Symmetry	Intensity
1	348	A1	1
2	561	A2	0
3	772	B2	75
4	949	A1	75
5	987	B2	81
6	1637	A1	21

Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0016   -0.0009    0.0012    3.2225    4.3532    5.1001
 Low frequencies ---  347.8772  561.2472  771.6105
	

The frequencies are between -20 and 20 showing again that the optimization is complete

IR Spetra

IR Analysis

There are 3N-6 vibrations expected where N is the number of atoms, in this case 4. This means the molecule is expected to have 3(4)-6 vibrations which equals 6, the amount of vibrations seen

There are only four vibrations seen on the spectra as two of the vibrations have low intensity and don’t absorb the infrared energy as well

There is an asymmetric N-F stretch at 771cm^-1 which is mode 3

The highest energy vibration is the mode 6 A1 symmetric vibration where the N molecules move towards/away from each other and the F molecules stay stationary

Charge Distribution

Atom	Charge
Nitrogen (x2)	0.22
Fluoride (x2)	-0.22

Photo of Charges

Molecular Orbital Analysis

Mode 1-4 are the core orbitals, with mode 1 and 3 being the s orbitals of F and N with both orbitals being the same charge. Where mode 2 and 4 are the s orbitals that have different charges to each other

Mode 9 Image and LCAO Diagram