CT1234 nh3

Ammonia, NH₃

Molecule properties

Ammonia is a compound of 1 N atom hydrogen bonded to 3 H atoms with the formula of NH₃. The optimised N-H bond distance = 1.01798, and optimised H-N-H bond angle = 105.74115.

Calculation method

B3LYP

Basis set

6-31G(d,p)

Final Energy E(RB3LYP) in atomic units (au)

E(RB3LYP) = -56.55776873 a.u.

Point Group

C_3v

Item

        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
Predicted change in Energy=-5.986264D-10
Optimization completed.
   -- Stationary point found.
                          ----------------------------
                          !   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                 !
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Ammonia, NH3