Talk:Bownsc

Comments

You have good working wiki and did very well for NH3 molecule however, you haven’t reported any data for project molecule. If you have any queries or want more detailed feedback on your computational lab, please contact Prof. Hunt.

NH3 Molecule

Calculation data

name of submitted log file	NH3_opt_sbown.log
molecule	NH3
method	RB3LYP
basis set	6-31G(d,p)
final energy	-56.557769
RMS gradient	0.000000153
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

 Low frequencies ---   -5.6864   -3.6131   -3.6124    0.0017    0.0048    0.0162
 Low frequencies --- 1089.3674 1693.9284 1693.9284

Optimised molecule image

Jmol rotateable molecule

logfile: Media:NH3 OPT SBOWN.LOG

Optimised NH molecule

Important geometric parameters

Optimised bond distance and angle for NH₃
r(N-H)=1.02Â
θ(H-N-H)=37°

Vibration information

Mode	1	2	3	4	5	6
Wavenumber (cm-1)	1089	1694	1694	3461	3590	3590
Symmetry	A1	E	E	A1	E	E
Intensity	145	14	14	1	0	0

Ir spectra

Atomic charges

Charge Information

N	1.13
H	0.38