All results from a given calculation for GeH3CH3 (methyl germane)
using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -2117.028269 |
| Energy at 298.15K | |
| HF Energy | -2116.687576 |
| Nuclear repulsion energy | 119.321336 |
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)=FULL/cc-pVDZ
Geometric Data calculated at CCSD(T)=FULL/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 |
-1.573 |
| H3 |
0.000 |
1.444 |
0.928 |
| H4 |
-1.251 |
-0.722 |
0.928 |
| H5 |
1.251 |
-0.722 |
0.928 |
| H6 |
0.000 |
-1.035 |
-1.959 |
| H7 |
-0.896 |
0.517 |
-1.959 |
| H8 |
0.896 |
0.517 |
-1.959 |
Atom - Atom Distances (Å)
| |
Ge1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ge1 | | 1.9650 | 1.5406 | 1.5406 | 1.5406 | 2.5685 | 2.5685 | 2.5685 |
C2 | 1.9650 | | 2.8886 | 2.8886 | 2.8886 | 1.1045 | 1.1045 | 1.1045 | H3 | 1.5406 | 2.8886 | | 2.5012 | 2.5012 | 3.8057 | 3.1622 | 3.1622 | H4 | 1.5406 | 2.8886 | 2.5012 | | 2.5012 | 3.1622 | 3.1622 | 3.8057 | H5 | 1.5406 | 2.8886 | 2.5012 | 2.5012 | | 3.1622 | 3.8057 | 3.1622 | H6 | 2.5685 | 1.1045 | 3.8057 | 3.1622 | 3.1622 | | 1.7926 | 1.7926 | H7 | 2.5685 | 1.1045 | 3.1622 | 3.1622 | 3.8057 | 1.7926 | | 1.7927 | H8 | 2.5685 | 1.1045 | 3.1622 | 3.8057 | 3.1622 | 1.7926 | 1.7927 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Ge1 |
C2 |
H6 |
110.438 |
|
Ge1 |
C2 |
H7 |
110.438 |
| Ge1 |
C2 |
H8 |
110.438 |
|
C2 |
Ge1 |
H3 |
110.390 |
| C2 |
Ge1 |
H4 |
110.390 |
|
C2 |
Ge1 |
H5 |
110.390 |
| H3 |
Ge1 |
H4 |
108.537 |
|
H3 |
Ge1 |
H5 |
108.537 |
| H4 |
Ge1 |
H5 |
108.537 |
|
H6 |
C2 |
H7 |
108.487 |
| H6 |
C2 |
H8 |
108.487 |
|
H7 |
C2 |
H8 |
108.487 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability