Jump to
S2C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -69.138871 |
Energy at 298.15K | -69.137880 |
HF Energy | -68.999303 |
Nuclear repulsion energy | 9.048234 |
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(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.042 |
N2 |
0.000 |
0.000 |
0.595 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/TZVP
| hartrees |
Energy at 0K | -69.125945 |
Energy at 298.15K | -69.124978 |
HF Energy | -68.898271 |
Nuclear repulsion energy | 9.301893 |
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(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.013 |
N2 |
0.000 |
0.000 |
0.579 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability