Fluteykiar

NH₃ Molecule

Calculation Data

name of submitted log file	KFlutey_NH3_Optimisation_pop.log
molecule	NH3
method	RB3LYP
basis set	6-31G(d,p)
final energy	-56.557769
RMS gradient	0.000000
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

Optimised Molecule Image

Jmol Rotatable Molecule

Logfile: Media:KFlutey_NH3_Optimisation_pop.log

Optimised 3D NH3 Molecule

Important Geometric Parameters

Optimised bond distance and angle for NH₃
r(N-H)= 1.02Â
θ(H-N-H)= 106°

Vibrations

Full mass-weighted force constant matrix:

 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0017    0.0048    0.0162
 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 (arbitrary units)	145	13	13	1	0.27	0.27

Vibration Spectra:

Charge Analysis

Atom	Charge
N-	-1.13
H-	0.38

• Range used for colour mapped image: -1.125 to 1.125

Project Molecule

Calculation Data

name of submitted log file	KFlutey_N2F2_optf.log
molecule	cis-N2F2
method	RB3LYP
basis set	6-31G(d,p)
final energy	-309.012413 au
RMS gradient	0.000001 au
point group	C2v

Item Table

         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000003     0.000060     YES
 RMS     Displacement     0.000002     0.000040     YES

Optimised Molecule Image

Jmol Rotatable Molecule

Logfile: Media:KFLUTEY_N2F2_OPTF.LOG

Optimised 3D Cis-N2F2 Molecule

Important Geometric Parameters

Optimised Bond Distance and Angle for N₂F₂
r(N-F)= 1.39Â
r(N=N)= 1.22Â
θ(N=N-F)= 114°

Vibrations

Full mass-weighted force constant matrix:

Low frequencies ---   -0.0012   -0.0006    0.0007    3.2696    4.3151    5.0851
 Low frequencies ---  347.8792  561.2465  771.6103

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

Vibration Spectra:

Questions: 1. How many vibrations are expected from the 3N-6 rule?

2. Why are there only 4 peaks in the IR spectrum?

3. Which vibration is the asymmetric N-F stretch?

4. What is the nature of the highest energy vibration?

Charge Analysis

Atom	Charge
N-	0.22
F-	-0.22

• Range used for colour mapped image: -0.215 to 0.215

Molecular Orbital Analysis

Which MOs are core orbital MOs?

Provide a picture of MO 9 and beside it draw the LCAO diagram