All results from a given calculation for GeH3CH3 (methyl germane)
using model chemistry: CCSD(T)/cc-pVDZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CCSD(T)/cc-pVDZ
| | hartrees |
| Energy at 0K | -2117.014933 |
| Energy at 298.15K | |
| HF Energy | -2116.687516 |
| Nuclear repulsion energy | 119.176168 |
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-pVDZ
Geometric Data calculated at CCSD(T)/cc-pVDZ
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ge1 |
0.000 |
0.000 |
0.392 |
| C2 |
0.000 |
0.000 |
-1.576 |
| H3 |
0.000 |
1.444 |
0.929 |
| H4 |
-1.251 |
-0.722 |
0.929 |
| H5 |
1.251 |
-0.722 |
0.929 |
| H6 |
0.000 |
-1.036 |
-1.962 |
| H7 |
-0.897 |
0.518 |
-1.962 |
| H8 |
0.897 |
0.518 |
-1.962 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 | | 1.9685 | 1.5410 | 1.5410 | 1.5410 | 2.5722 | 2.5722 | 2.5722 |
C2 | 1.9685 | | 2.8921 | 2.8921 | 2.8921 | 1.1055 | 1.1055 | 1.1055 | H3 | 1.5410 | 2.8921 | | 2.5018 | 2.5018 | 3.8096 | 3.1660 | 3.1660 | H4 | 1.5410 | 2.8921 | 2.5018 | | 2.5018 | 3.1660 | 3.1660 | 3.8096 | H5 | 1.5410 | 2.8921 | 2.5018 | 2.5018 | | 3.1660 | 3.8096 | 3.1660 | H6 | 2.5722 | 1.1055 | 3.8096 | 3.1660 | 3.1660 | | 1.7944 | 1.7944 | H7 | 2.5722 | 1.1055 | 3.1660 | 3.1660 | 3.8096 | 1.7944 | | 1.7944 | H8 | 2.5722 | 1.1055 | 3.1660 | 3.8096 | 3.1660 | 1.7944 | 1.7944 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Ge1 |
C2 |
H6 |
110.426 |
|
Ge1 |
C2 |
H7 |
110.426 |
| Ge1 |
C2 |
H8 |
110.426 |
|
C2 |
Ge1 |
H3 |
110.398 |
| C2 |
Ge1 |
H4 |
110.398 |
|
C2 |
Ge1 |
H5 |
110.398 |
| H3 |
Ge1 |
H4 |
108.529 |
|
H3 |
Ge1 |
H5 |
108.529 |
| H4 |
Ge1 |
H5 |
108.529 |
|
H6 |
C2 |
H7 |
108.500 |
| H6 |
C2 |
H8 |
108.500 |
|
H7 |
C2 |
H8 |
108.500 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability