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'''What is the molecule?'''

NH<sub>3</sub>

'''What is the calculation method?'''

RB3LYP

'''What is the basis set?'''

6-31G(d,p)

'''What is the final energy E(RB3LYP) in atomic units (au)?'''

-56.55776873  

'''What is the RMS gradient (au)?'''

0.00000485 

'''What is the point group of your molecule?'''

C3V

'''Optimised Bond Length (Å):'''

1.01798 

'''Optimised Bond Angle:'''

105.741

'''Optimisation Data:'''

<pre>
 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
</pre>

'''Jmol Image:'''

<jmol><jmolApplet>
  <title>NH3</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>GFITZ_NH3_OPTF_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[Media:GFITZ_NH3_OPTF_POP.LOG|Optimised NH3 on Gauss]]

[[file:NH3_VIB.PNG|here]]

'''How many modes do you expect from the 3N-6 rule?'''

6

'''Which modes are degenerate (ie have the same energy)?'''

2,3;5,6

'''Which modes are "bending" vibrations and which are "bond stretch" vibrations?'''

Bending Modes = 1,2,3

Stretching = 4,5,6

'''Which mode is highly symmetric?'''

4

'''One mode is known as the "umbrella" mode, which one is this?'''

1

'''How many bands would you expect to see in an experimental spectrum of gaseous ammonia?'''

4

Charge for N = -1.125

Charge for H = 0.375

This is expected because nitrogen is more electronegative than hydrogen, hence I expect nitrogen to be negative and hydrogen to be positive.

== N<sub>2</sub> Molecule ==

=== The summary information ===

'''What is the molecule?'''

N<sub>2</sub> 

'''What is the calculation method?'''

RB3LYP

'''What is the basis set?'''

6-31G(d,p)

'''What is the final energy E(RB3LYP) in atomic units (au)?'''

-109.52412868

'''What is the RMS gradient (au)?'''

0.00000060

'''What is the point group of your molecule?'''

D*H

'''Optimised Bond Length (Å):'''

1.10550 

'''Optimised Bond Angle:'''

180

'''Optimisation Data:'''