Jump to
S2C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -69.174111 |
Energy at 298.15K | -69.173144 |
HF Energy | -69.015618 |
Nuclear repulsion energy | 9.284549 |
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/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.016 |
N2 |
0.000 |
0.000 |
0.580 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -69.161389 |
Energy at 298.15K | -69.160473 |
HF Energy | -68.924893 |
Nuclear repulsion energy | 9.953088 |
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/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.947 |
N2 |
0.000 |
0.000 |
0.541 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability