Rep:Mod:E1W2A3N4
NH3 molecule
Summary table for optimised NH3 molecule
Molecule NH3
Calculation method RB3LYP
Basis set 6-31G(d,p)
Job type Opt+Freq
E(RB3LYP) -56.55776873 [a.u.]
RMS Gradient Norm 0.00000485 [a.u.]
Point group C3v
N-H bond length 1.01798 [Å] (database value[1] value 1.0124 [Å])
H-N-H bond angle 105.741 [°] (database value[1] value 106.670 [°])
Item table
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Parameters being optimised
Optimized Parameters
(Angstroms and Degrees)
Name Definition Value Derivative Info.
R1 R(1,2) 1.018 -DE/DX = 0.0
R2 R(1,3) 1.018 -DE/DX = 0.0
R3 R(1,4) 1.018 -DE/DX = 0.0
A1 A(2,1,3) 105.7412 -DE/DX = 0.0
A2 A(2,1,4) 105.7412 -DE/DX = 0.0
A3 A(3,1,4) 105.7412 -DE/DX = 0.0
D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0