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

 
Frequencies-- -5.6864, -3.6131, -3.6124, -0.0008, 0.0047, 0.0163
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
r(N-H)=1.02Â
θ(H-N-H)=106&deg

Vibrations

Table of vibrations:

Mode	1	2	3	4	5	6
Wavenumber(cm-1)	1089.37	1693.93	1693.93	3461.38	3589.93	3589.93
Symmetry	A1	E	E	A1	E	E
Intensity(arbitrary units)	145	14	14	1	0	0

Gaussian copy of IR spectra: 150px