Rep:Mod:KQ16

NH3 molecule

"NH3 bond length=1.01798"

"NH3 bond angle=37.129"

"Calculation Method = RB3LYP2" "Basis Set = 6-31G(d,p)" "E(RB3LYP) = -56.55776873 a.u." "Point Group = C3V"

         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

here