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NH3

Calculation Method RB3LYP

Basis set 6-31G(d.p)

Final energy E(RB3LYP) -56.44397188 a.u.

Point group C3V

RMS gradient norm 0.00000485 a.u.


NH3


N-H bond length 1.30Å

H-N-H bond angle 109.471°

 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


1.3 modes are expexted from 3N-6

2.mode5 and mode6 are degenerate, mode2 and mode3 are also degenerate.

3.mode1, 2 and 3 are bending vibrations and mode 4, 5 and 6 are stretching vibrations.

4.mode1, 3, 4 and 6 are highly symmetric.

5.mode1 is the umbrella vibration mode

6.Three bands would be expected in the experimental spectrum.


Atomic charges

charge on N atom =-1.125e

charge on H atom = 0.375e



N2

Calculation Method RB3LYP

Basis set 6-31G(d.p)

Final energy E(RB3LYP) -109.52359111 a.u.

Point group D*H

RMS gradient norm 0.02473091 a.u.

N-N bond length 1.10550 Å

N-N bond angle 180°


Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-3.401020D-13
 Optimization completed.
    -- Stationary point found.


N2

charge 0e


1. N2 is linear, 1 mode from 3N-5 is expected


H2

Calculation Method RB3LYP

Basis set 6-31G(d.p)

Final energy E(RB3LYP) -1.15928020 a.u.

Point group D*H

RMS gradient norm 0.09719500 a.u.

H-H bond length 0.60000 Å

H-H bond angle 180°

charge 0e


H2


Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.164080D-13
 Optimization completed.
    -- Stationary point found.


Reactivity

E(NH3)= -56.44397188 a.u

2*E(NH3)= -112.8879438 a.u.

E(N2)= -109.52359111 a.u.

E(H2)= -1.15928020 a.u.

3*E(H2)= -3.4778406 a.u.

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]=0.11348791 a.u. = 297.9625077 kJ/mol

The gaseous reactants are more stable.

Cl2

Calculation Method RB3LYP

Basis set 6-31G(d.p)

Final energy E(RB3LYP) -920.34853293 a.u.

Point group D*H

RMS gradient norm 0.01404387 a.u.

Cl-Cl bond length 2.04174 Å

Cl-Cl bond angle 180°

charge 0e


Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.000121     0.001800     YES
 RMS     Displacement     0.000172     0.001200     YES
 Predicted change in Energy=-5.277217D-09
 Optimization completed.
    -- Stationary point found.


Cl2


charge 0e

CO

Calculation Method RB3LYP

Basis set 6-31G(d.p)

Final energy E(RB3LYP) -113.28443706 a.u.

Point group C*V

RMS gradient norm 0.11032915 a.u.

C=O bond length 2.04174 Å

C=O bond angle 180°

Dipole moment 0.3395 debye

Charge atoms O -0.537e C 0.537e


Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.000012     0.001800     YES
 RMS     Displacement     0.000018     0.001200     YES
 Predicted change in Energy=-3.956716D-10
 Optimization completed.
    -- Stationary point found.


CO



Molecular Orbital



This is the 3σ orbital of CO, and also the HOMO of CO, which is made up of the 2p orbital of C and 2p orbital of O in phase, therefore it's a bonding orbital.

Because the 3σ mix with the 2σ orbital, 3σ has a higher energy than 1π orbital.



This is the pi* orbital of CO, and also the LUMO of CO, which is made up of the 2p orbital of C and 2p orbital of O out of phase, therefore it's an antibonding orbital




These two orbitals are 1 pi orbital, which are made of 2 2p orbitals of C and O in phase (bonding orbital), and they are degenerate in energy.