Dominated by bonding combination of s-functions on both atoms.
Dominated by anti-bonding combination of s-functions on both atoms. Additional contribution of bonding combination of p-orbitals along the bond-direction.
| HOMO-4 | HOMO-3 | |
| C 2S | 0.564041 | 0.595740 |
| C 2Px | 0.294667 | -0.148866 |
| C 2Py | 0.000447 | -0.000226 |
| C 2Pz | -0.000375 | 0.000189 |
| N 2S | 0.714498 | -0.611792 |
| N 2Px | -0.290725 | -0.498641 |
| N 2Py | -0.000441 | -0.000757 |
| N 2Pz | 0.000370 | 0.000634 |
Bonding combination of p(z)-orbitals on both atoms (pi-bond).
Bonding combination of p(y)-orbitals on both atoms (pi-bond).
| HOMO-2 | HOMO-1 | |
| C 2S | -0.000000 | 0.000000 |
| C 2Px | -0.000809 | -0.000910 |
| C 2Py | 0.018163 | 0.614710 |
| C 2Pz | -0.614710 | 0.018164 |
| N 2S | -0.000000 | 0.000000 |
| N 2Px | -0.001037 | -0.001167 |
| N 2Py | 0.023289 | 0.788198 |
| N 2Pz | -0.788199 | 0.023291 |
Bonding combination of sp-hybrids on both atoms.
Antibonding combination of p(z)-orbitals on both atoms (pi*).
| HOMO | LUMO | |
| C 2S | -0.442936 | 0.000000 |
| C 2Px | 0.695775 | 0.001075 |
| C 2Py | 0.001056 | -0.048985 |
| C 2Pz | -0.000885 | 0.787020 |
| N 2S | -0.158166 | 0.000000 |
| N 2Px | -0.542850 | -0.000838 |
| N 2Py | -0.000824 | 0.038203 |
| N 2Pz | 0.000690 | -0.613791 |