All results from a given calculation for GeH3CH3 (methyl germane)
using model chemistry: QCISD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(T)/cc-pVTZ
| | hartrees |
| Energy at 0K | -2117.225203 |
| Energy at 298.15K | |
| HF Energy | -2116.775387 |
| Nuclear repulsion energy | 120.436249 |
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 QCISD(T)/cc-pVTZ
Geometric Data calculated at QCISD(T)/cc-pVTZ
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
0.388 |
| C2 |
0.000 |
0.000 |
-1.559 |
| H3 |
0.000 |
1.433 |
0.918 |
| H4 |
-1.241 |
-0.716 |
0.918 |
| H5 |
1.241 |
-0.716 |
0.918 |
| H6 |
0.000 |
-1.021 |
-1.941 |
| H7 |
-0.885 |
0.511 |
-1.941 |
| H8 |
0.885 |
0.511 |
-1.941 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 | | 1.9474 | 1.5276 | 1.5276 | 1.5276 | 2.5435 | 2.5435 | 2.5435 |
C2 | 1.9474 | | 2.8616 | 2.8616 | 2.8616 | 1.0906 | 1.0906 | 1.0906 | H3 | 1.5276 | 2.8616 | | 2.4818 | 2.4818 | 3.7679 | 3.1315 | 3.1315 | H4 | 1.5276 | 2.8616 | 2.4818 | | 2.4818 | 3.1315 | 3.1315 | 3.7679 | H5 | 1.5276 | 2.8616 | 2.4818 | 2.4818 | | 3.1315 | 3.7679 | 3.1315 | H6 | 2.5435 | 1.0906 | 3.7679 | 3.1315 | 3.1315 | | 1.7692 | 1.7692 | H7 | 2.5435 | 1.0906 | 3.1315 | 3.1315 | 3.7679 | 1.7692 | | 1.7692 | H8 | 2.5435 | 1.0906 | 3.1315 | 3.7679 | 3.1315 | 1.7692 | 1.7692 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Ge1 |
C2 |
H6 |
110.503 |
|
Ge1 |
C2 |
H7 |
110.503 |
| Ge1 |
C2 |
H8 |
110.503 |
|
C2 |
Ge1 |
H3 |
110.285 |
| C2 |
Ge1 |
H4 |
110.285 |
|
C2 |
Ge1 |
H5 |
110.285 |
| H3 |
Ge1 |
H4 |
108.645 |
|
H3 |
Ge1 |
H5 |
108.645 |
| H4 |
Ge1 |
H5 |
108.645 |
|
H6 |
C2 |
H7 |
108.420 |
| H6 |
C2 |
H8 |
108.420 |
|
H7 |
C2 |
H8 |
108.420 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability