IMM2 01370871
Set molecules
Ammonia NH3
Summary
| molecule | NH3 | |
| calculation method | RB3LYP | |
| basis set | 6-31G(d,p) | |
| final energy | -56.55776873 | a.u. |
| RMS gradient | 0.00000485 | a.u. |
| point group | C3V |
bond length = 1.01798 A
bond angle = 105.741 degrees
| 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 |
LOG FILE HERE
JMOL image
test molecule |
Questions about vibration frequencies
6 nodes are expected from the 3N-6 formula.
4 nodes are degenerate (2 pairs).
3 of them are bending and 3 of them are stretching.
The nodes at frequency 1089.54 cm-1 and 3461.29 cm-1 are highly symmetric.
The node at frequency 1089.54 cm-1 is the 'umbrella' node.
4 bands are expected from a spectrum.
Dipole moments (charges)
nitrogen: -1.125 debye
hydrogen: 0.375 debye
Nitrogen N2
Summary
| molecule | N2 | |
| calculation method | RB3LYP | |
| basis set | 6-31G(d,p) | |
| final energy | -109.52412868 | a.u. |
| RMS gradient | 0.00000060 | a.u. |
| point group | D*H |
| 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 |
JMOL image
test molecule |
vibration freq = 2457.33 cm-1
Hydrogen H2
Summary
| molecule | H2 | |
| calculation method | RB3LYP | |
| basis set | 6-31G(d,p) | |
| final energy | -1.17853936 | a.u. |
| RMS gradient | 0.00000017 | a.u. |
| point group | D*H |
| 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 |
vibration freq = 4465.68 cm-1
JMOL image
test molecule |
The Haber-Bosch process
E(NH3) = -56.55776873 a.u.
2*E(NH3) = -113.1155375 a.u.
E(N2) = -109.52412868 a.u.
E(H2) = -1.17853936 a.u.
3*E(H2) = -3.53561808 a.u.
ΔE = 2*E(NH3)-E(N2)- 3*E(H2) = -0.05579574 a.u.
ΔE = -146.49 kJ/mol
Ammonia is favored in this reaction.
Molecule of choice
Fluorine F2
Summary
| molecule | F2 | |
| calculation method | RB3LYP | |
| basis set | 6-31G(d,p) | |
| final energy | -199.49825218 | a.u. |
| RMS gradient | 0.00007365 | a.u. |
| point group | D*H |
bond length = 1.40281 A
This is a linear diatomic molecule
| item | value | threshold | converged? | |
| maximum | force | 0.000128 | 0.000450 | yes |
| RMS | force | 0.000128 | 0.000300 | yes |
| maximum | displacement | 0.000156 | 0.001800 | yes |
| RMS | displacement | 0.000221 | 0.001200 | yes |
Vibration
JMOL image
test molecule |
Dipole moments (charges)
This molecule is not charged.
This molecule has no dipole moments.
Molecular orbitals
This is the sigma g bonding orbital formed by the constructive (in phase) interaction of the 2 2s AOs. It's occupied and very deep in energy.
This is the sigma u anti-bonding orbital formed by the destructive (out of phase) interaction of the 2 2s AOs. It's occupied and very deep in energy.
This is the sigma g bonding orbital formed by the constructive interaction (end to end overlap) of the 2 2pz AOs. It's occupied and deep in energy. This is the only bonding orbital that is not offset by its corresponding anti-bonding orbital, giving the molecule an overall bond order of 1.
This is the sigma u anti-bonding orbital formed by the destructive interaction of the 2 2pz AOs. It's unoccupied and is the LUMO of the molecule.
This is the pi u bonding orbital formed by the constructive interaction (side by side overlap) of the 2 2px AOs. It's occupied and deep in energy (higher in energy than the sigma bonding orbitals).
