Jump to
S2C1
Energy calculated at MP2=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -52.463595 |
Energy at 298.15K | -52.461374 |
HF Energy | -52.348575 |
Nuclear repulsion energy | 7.691206 |
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=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.991 |
C2 |
0.000 |
0.000 |
0.661 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -52.463331 |
Energy at 298.15K | -52.461122 |
HF Energy | -52.349411 |
Nuclear repulsion energy | 7.854875 |
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=FULL/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.974 |
C2 |
0.000 |
0.000 |
0.649 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability