Rep:Mod:wikifault

What is the molecule?

NH₃

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:

 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

Jmol Image:

NH3

Optimised NH3 on Gauss

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.

N₂ Molecule

The summary information