Marshaluke

NH₃ Molecule

Calculation Data

Log file name	LAM_OPT_NH3_POP.LOG
Molecule	NH3
Method	RB3LYP
Basis Set	6-31G(d,p)
Final Energy	-56.557769
RMS Gradient	1.53e-07
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

 
Low Frequencies-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163
Low Frequencies-- 1089.3674, 1693.9284, 1693.9284

Optimised Structure Image

Jmol Rotateable Structure

logfile: Media:LAM_OPT_NH3_POP.LOG

Optimised NH Molecule

Important Geometric Parameters

Optimised bond angle and distance for NH₃

Coord	Value
r(N-H)	1.02Å
θ	106°

Vibrations

Table of vibrations:

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

Gaussian copy of IR spectra:

Charges

Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125

Table of NH₃ charges:

Atom	Charge
N	-1.13
H	0.38

Molecular Orbitals

Real 2A1 Orbital	LCAO Orbital

Project Molecule

Calculation Data

Log file name	LAM_N2F2_OPT_POP.LOG
Molecule	N2F2
Method	RB3LYP
Basis Set	6-31G(d,p)
Final Energy	-309.012413
RMS Gradient	0.000004
Point Group	C2v

Item Table

 
        Item           Value        Threshold  Converged?
Maximum Force          0.000011     0.000015      YES
RMS     Force          0.000006     0.000010      YES
Maximum Displacement   0.000025     0.000060      YES
RMS     Displacement   0.000015     0.000040      YES

 
Low Frequencies-- -1.0715, -0.0014, -0.0011, -0.0009, 2.6488, 5.3711
Low Frequencies-- 347.8610, 561.2419, 771.5834

Optimised Structure Image

Jmol Rotateable Structure

logfile: File:LAM N2F2 OPT POP.LOG

Optimised NF Molecule

Important Geometric Parameters

Optimised bond angle and distance for N₂F₂

Coord	Value
r(N=N)	1.22Å
r(N-F)	1.39Å
θ	114°

Vibrations

Table of vibrations:

Mode	1	2	3	4	5	6
Wavenumber(cm-1)	348	561	771	949	987	1637
Symmetry	A1	A2	A1	A1	A1	A1
Intensity(arbitrary units)	1	0	75	75	81	21

Gaussian copy of IR spectra:

Charges

Image of NBO charges colour coded, red for negative, green for positive. Next to it is the scale and reference for the charge distribution. The scale is -1.125 to 1.125

Table of N₂F₂ charges:

Atom	Charge
N	-1.13
F	0.38

Molecular Orbitals

Real 2A1 Orbital	LCAO Orbital