Jump to
S2C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -69.170733 |
Energy at 298.15K | -69.169743 |
HF Energy | -68.999347 |
Nuclear repulsion energy | 9.061974 |
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 CCSD(T)=FULL/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.040 |
N2 |
0.000 |
0.000 |
0.594 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -69.153989 |
Energy at 298.15K | -69.153044 |
HF Energy | -68.902641 |
Nuclear repulsion energy | 9.603117 |
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 CCSD(T)=FULL/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.982 |
N2 |
0.000 |
0.000 |
0.561 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability