Youngeric

calculation data

name of submitted log file	EYOUNG_NH3_OPTF_POP.LOG
molecule	NH3
method	RB3LYP
basis set	6-31G(d,p)
final energy	-56.557769
RMS gradient	0.000000153
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 rotateable molecule

logfile: Media:EYOUNG_NH3_OPTF_POP.LOG

optimised NH molecule

Important geometric parameters

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

Frequency

 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	14	14	1	0	0

Spectra

Atomic Charges

Charges
N-atom	-1.125
H-atoms	0.375

N₂F₂ Molecule

name of submitted log file	EYOUNG_CIS(N2F2)_OPTF_POP
molecule	N2F2
method	RB3LYP
basis set	6-31G(d,p)
final energy	-308.98118
RMS gradient	0.0732
point group	C2v

Item Table

 Item                       Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000002     0.000010     YES
 Maximum Displacement     0.000010     0.000060     YES
 RMS     Displacement     0.000006     0.000040     YES

Optimised molecule image

Jmol rotateable molecule

logfile: Media:EYOUNG_CISN2F2_OPTF_POP.LOG

optimised NF molecule

Important geometric parameters

Optimised bond distance and angle for N₂F₂
r(N=N)=1.22Â
r(N-F)=1.39Â
θ(F-N-N)=114°

Frequency

 Low frequencies ---   -0.0007   -0.0005   -0.0003    3.2588    4.4213    5.1468
 Low frequencies ---   347.8824  561.2505  771.6121

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

Spectra

Atomic Charges

Charges
N-atom	0.215
F-atoms	-0.215

Questions

Bonds

No bonds between the F and N atoms since this is the most optimized. During this optimisation, the N=N bonds are closer and the N-F bond are further apart, virtually not showing the bonds.

IR analysis

- 3N-6 where N=the number of atoms, N=4 so 12-6=6, therefore we expect 6 modes which we have

- 4 peaks in IR due to some vibrations being inactive/weak specifically the twisting and wagging.

- Asymmetric N-F stretch is mode 3

- Highest energy vibration is mode 6, symmetric stretching of the N=N.

MO Analysis