Rep:Mod:Ewan

NH3 molecule

Summary table for optimised NH₃molecule

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	C_3v
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

↑ ^1.0 ^1.1 https://cccbdb.nist.gov/exp2x.asp?casno=76644171

[:0-1] 1.0 ^1.1 https://cccbdb.nist.gov/exp2x.asp?casno=76644171

[1]