Lab:Qurat

Media:QURAT_NH3-OPT.LOG

NH3

Â θ °

NH₃ molecule

calculation data

name of submitted job	Qurat_nh3_optf_pop
molecule	nh3molecule
method	B3LYP
Basis set	6-31G(d,p)
final energy	56.557769
RMS gradient	0.000003
point group	C3v

convergence information

        Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000015     YES
 RMS     Force            0.000004     0.000010     YES
 Maximum Displacement     0.000014     0.000060     YES
 RMS     Displacement     0.000009     0.000040     YES

vibrational analysis

Low frequencies ---   -0.0130   -0.0027    0.0013    7.0518    8.0349    8.0352
Low frequencies --- 1089.3829 1693.9365 1693.9365

optimized molecule

logfile: File:Qurat nh3 optf pop.log

static image:

jmol rotatable image

optimized structure

geometric parameters

optimized bond distance and bond angle for NH₃ molecule

coord	value
r(N-H)	1.01Â
θ	105.74°

vibrations

table of vibration

mode	1	2	3	4	5	6
wavenumber (cm-1	1090	1694	1694	3461	3590	3590
symmetry	A1	E	E	A1	E	E
intensity (arbitary units)	145	14	14	1	0	0

spectrum from gauss view image:

charges

table of charges:

atom	charge
N	-1.13
H	+0.38

image:

molecular orbital

the real 2a1 MO	the LCAO MO