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

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