Jump to
S2C1
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -12.416331 |
Energy at 298.15K | -12.415140 |
HF Energy | -12.234315 |
Nuclear repulsion energy | 6.006104 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP2/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.771 |
N2 |
0.000 |
0.000 |
0.551 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -12.429187 |
Energy at 298.15K | -12.427998 |
HF Energy | -12.119170 |
Nuclear repulsion energy | 5.979345 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP2/CEP-121G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.774 |
N2 |
0.000 |
0.000 |
0.553 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability