Nitrogen Gas (N2)
Best optimized geometry, 6-311G, with bond angles and lengths shown.
 
 Bond length is 1.09 Angstroms.
Bond length shown on best optimized geometry being 6-311G. This is the "best" because it is the highest level of theory and has the lowest potential energy. 

The bond length is 1.09 Angstroms and the angle is 180 degrees.  When comparing our calculated value of 1.09 Angstroms to the experimental value of 1.09 Angstroms it helps to prove that 6-311G level of theory calculations is accurate.
 
N2 HOMO 
A display of the HOMO of N2 is shown below on the best optimized geometry.

The HOMO occurs at (7A) which is a value of -0.627.
 
Vibrational frequency at 6-311G
A display of the vibrational frequency of N2 is shown to the right. This was done at 6-311G as well.  The calculated value of the vibrational frequency was found to be 2566.28/cm which is quite comparable to the experimental value of 2358.6/cm.

This graph shown below shows the potential energy of Nitrogen at each of the level of theories that were preformed.  The level of theories were 3-21G, 6-31G, and 6-311G.  The levels 6-31G and 6-311G are lower in energy then the 3-21G.  This makes these levels a little more accurate when they are used for calculations.


Another calculation that was preformed was for the dipole moments /D/ of each of the molecules.  Nitrogen at each level of theory had a dipole moment of zero.











Based on template by A. Herráez as modified by J. Gutow
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