Jump to
S2C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -4150.834842 |
| Energy at 298.15K | -4150.834596 |
| HF Energy | -4150.629017 |
| Nuclear repulsion energy | 224.818996 |
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/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.205 |
| Ge2 |
0.000 |
0.000 |
-1.205 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4102 |
Ge2 | 2.4102 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -4150.814003 |
| Energy at 298.15K | -4150.813724 |
| HF Energy | -4150.587957 |
| Nuclear repulsion energy | 220.677324 |
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/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
1.228 |
| Ge2 |
0.000 |
0.000 |
-1.228 |
Atom - Atom Distances (Å)
| |
Ge1 |
Ge2 |
| Ge1 | | 2.4555 |
Ge2 | 2.4555 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability