Jump to
S2C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -69.051325 |
Energy at 298.15K | -69.050303 |
HF Energy | -68.970940 |
Nuclear repulsion energy | 8.803136 |
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 QCISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.071 |
N2 |
0.000 |
0.000 |
0.612 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -69.040284 |
Energy at 298.15K | -69.039310 |
HF Energy | -68.870459 |
Nuclear repulsion energy | 9.414752 |
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 QCISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.002 |
N2 |
0.000 |
0.000 |
0.572 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability