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NH₃ molecule

calculation table

name of submitted log file	KATW307_nh3opt1.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

Key bond distances and angles

r(N-H) bond distance	1.02Â
θ(H-N-H) bond angle	106&deg

Optimised molecule image

File history

Media:KATW307 NH3OPT1.LOG

3D NH molecule

1	1089.37	145.4277
2	1693.93	13.5571
3	1693.93	13.5572
4	3461.38	1.0593
5	3589.93	0.2699
6	3589.93	0.2699

 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0022    0.0047    0.0163
 Low frequencies --- 1089.3674 1693.9284 1693.9284