Jump to
S2C1
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -10.649098 |
Energy at 298.15K | -10.648099 |
HF Energy | -10.595302 |
Nuclear repulsion energy | 3.172036 |
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-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.062 |
N2 |
0.000 |
0.000 |
0.607 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-31G
| hartrees |
Energy at 0K | -10.619343 |
Energy at 298.15K | -10.618425 |
HF Energy | -10.498238 |
Nuclear repulsion energy | 3.476169 |
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-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.969 |
N2 |
0.000 |
0.000 |
0.554 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability