IMM2:Iman Ilyas

CID:01333599

A Molecule of NH3

File:IMAN ILYAS NH3 OPTIMISATION POP 2.log

test molecule

Table of Information of NH₃ Molecule
Property Of Molecule	Value/Classification
Method of Calculation	RB3LYP
Basis Set	6-31G(d,p)
Final Energy	-56.55776873
The Point Group of NH₃	C3V
Bond Length	1.01798 Angstroms
Bond Angle	105.741 Degrees

Vibrational Analysis

This shows the frequency of different possible vibrations of Ammonia. Using the 3N-6 rule, we would expect 6 modes of vibrations, as 3(4) - 6 = 6. 2 and 3 are degenerate. 5 and 6 are degenerate since they have the same frequency and frequency is proportional to energy as E = hv. 1 and 4 are both highly symmetric vibrations. Vibration 1 is the umbrella mode. We expect to see 4 bands in an experimental spectrum as there are 6 vibrational modes, of which 2 sets are degenerate.

Charge Analysis

I would expect a negative charge on the Nitrogen since it is more electronegative than the Hydrogens. This means it strongly pulls the pair of electrons in the covalent bonds towards itself.

N₂ and H₂

   E(NH3)= -56.55776873 
   2*E(NH3)= -113.11553746
   E(N2)= -109.52412868
   E(H2)= -1.15928020
   3*E(H2)= -3.4778406
   ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -0.11356818*2625.5 = -298.17325659 kJ/mol

Molecular Orbitals of N2

This is a dz² orbital

A Molecule of my Choice:O₂

File:O2 ISI17 OPT.LOG

test molecule

This shows a charge of 0 on both since they are both the same atom (oxygen) and therefore no permanent dipole. This is a neutral molecule with no overall charge with a bond length of 1.21602 Angstroms.