Jump to
S2C1
Energy calculated at CCD/cc-pVDZ
| hartrees |
Energy at 0K | -69.126249 |
Energy at 298.15K | -69.125268 |
HF Energy | -68.995254 |
Nuclear repulsion energy | 9.156308 |
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 CCD/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.030 |
N2 |
0.000 |
0.000 |
0.588 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/cc-pVDZ
| hartrees |
Energy at 0K | -69.091012 |
Energy at 298.15K | -69.090090 |
HF Energy | -68.901739 |
Nuclear repulsion energy | 9.943624 |
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 CCD/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.948 |
N2 |
0.000 |
0.000 |
0.542 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability