All results from a given calculation for GeCl4 (Germanium Tetrachloride)
using model chemistry: CCSD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
TD |
1A1 |
Energy calculated at CCSD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -3914.700336 |
Energy at 298.15K | |
HF Energy | -3913.673755 |
Nuclear repulsion energy | 809.526928 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/cc-pVTZ
Geometric Data calculated at CCSD(T)/cc-pVTZ
Point Group is Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Ge1 |
0.000 |
0.000 |
0.000 |
Cl2 |
1.222 |
1.222 |
1.222 |
Cl3 |
-1.222 |
-1.222 |
1.222 |
Cl4 |
-1.222 |
1.222 |
-1.222 |
Cl5 |
1.222 |
-1.222 |
-1.222 |
Atom - Atom Distances (Å)
|
Ge1 |
Cl2 |
Cl3 |
Cl4 |
Cl5 |
Ge1 | | 2.1165 | 2.1165 | 2.1165 | 2.1165 |
Cl2 | 2.1165 | | 3.4562 | 3.4562 | 3.4562 | Cl3 | 2.1165 | 3.4562 | | 3.4562 | 3.4562 | Cl4 | 2.1165 | 3.4562 | 3.4562 | | 3.4562 | Cl5 | 2.1165 | 3.4562 | 3.4562 | 3.4562 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Ge1 |
Cl3 |
109.471 |
|
Cl2 |
Ge1 |
Cl4 |
109.471 |
Cl2 |
Ge1 |
Cl5 |
109.471 |
|
Cl3 |
Ge1 |
Cl4 |
109.471 |
Cl3 |
Ge1 |
Cl5 |
109.471 |
|
Cl4 |
Ge1 |
Cl5 |
109.471 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability