Jump to
S2C1
Energy calculated at QCISD/TZVP
| hartrees |
Energy at 0K | -69.135423 |
Energy at 298.15K | -69.134435 |
HF Energy | -68.999386 |
Nuclear repulsion energy | 9.075092 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.039 |
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 QCISD/TZVP
| hartrees |
Energy at 0K | -69.116854 |
Energy at 298.15K | -69.115888 |
HF Energy | -68.903313 |
Nuclear repulsion energy | 9.660985 |
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/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.976 |
N2 |
0.000 |
0.000 |
0.558 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability