All results from a given calculation for SiH(CH3)3 (trimethylsilane)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -409.120489 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 175.352448 |
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 MP2/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.382 |
| H2 |
0.000 |
0.000 |
1.866 |
| C3 |
0.000 |
1.776 |
-0.224 |
| C4 |
1.538 |
-0.888 |
-0.224 |
| C5 |
-1.538 |
-0.888 |
-0.224 |
| H6 |
0.000 |
1.811 |
-1.314 |
| H7 |
1.569 |
-0.906 |
-1.314 |
| H8 |
-1.569 |
-0.906 |
-1.314 |
| H9 |
-0.881 |
2.313 |
0.127 |
| H10 |
0.881 |
2.313 |
0.127 |
| H11 |
2.443 |
-0.394 |
0.127 |
| H12 |
1.563 |
-1.919 |
0.127 |
| H13 |
-1.563 |
-1.919 |
0.127 |
| H14 |
-2.443 |
-0.394 |
0.127 |
Atom - Atom Distances (Å)
| |
Si1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Si1 | | 1.4846 | 1.8765 | 1.8765 | 1.8765 | 2.4809 | 2.4809 | 2.4809 | 2.4879 | 2.4879 | 2.4879 | 2.4879 | 2.4879 | 2.4879 |
H2 | 1.4846 | | 2.7429 | 2.7429 | 2.7429 | 3.6596 | 3.6596 | 3.6596 | 3.0248 | 3.0248 | 3.0248 | 3.0248 | 3.0248 | 3.0248 | C3 | 1.8765 | 2.7429 | | 3.0763 | 3.0763 | 1.0903 | 3.2924 | 3.2924 | 1.0896 | 1.0896 | 3.2865 | 4.0274 | 4.0274 | 3.2865 | C4 | 1.8765 | 2.7429 | 3.0763 | | 3.0763 | 3.2924 | 1.0903 | 3.2924 | 4.0274 | 3.2865 | 1.0896 | 1.0896 | 3.2865 | 4.0274 | C5 | 1.8765 | 2.7429 | 3.0763 | 3.0763 | | 3.2924 | 3.2924 | 1.0903 | 3.2865 | 4.0274 | 4.0274 | 3.2865 | 1.0896 | 1.0896 | H6 | 2.4809 | 3.6596 | 1.0903 | 3.2924 | 3.2924 | | 3.1372 | 3.1372 | 1.7617 | 1.7617 | 3.5927 | 4.2935 | 4.2935 | 3.5927 | H7 | 2.4809 | 3.6596 | 3.2924 | 1.0903 | 3.2924 | 3.1372 | | 3.1372 | 4.2935 | 3.5927 | 1.7617 | 1.7617 | 3.5927 | 4.2935 | H8 | 2.4809 | 3.6596 | 3.2924 | 3.2924 | 1.0903 | 3.1372 | 3.1372 | | 3.5927 | 4.2935 | 4.2935 | 3.5927 | 1.7617 | 1.7617 | H9 | 2.4879 | 3.0248 | 1.0896 | 4.0274 | 3.2865 | 1.7617 | 4.2935 | 3.5927 | | 1.7616 | 4.2866 | 4.8867 | 4.2866 | 3.1251 | H10 | 2.4879 | 3.0248 | 1.0896 | 3.2865 | 4.0274 | 1.7617 | 3.5927 | 4.2935 | 1.7616 | | 3.1251 | 4.2866 | 4.8867 | 4.2866 | H11 | 2.4879 | 3.0248 | 3.2865 | 1.0896 | 4.0274 | 3.5927 | 1.7617 | 4.2935 | 4.2866 | 3.1251 | | 1.7616 | 4.2866 | 4.8867 | H12 | 2.4879 | 3.0248 | 4.0274 | 1.0896 | 3.2865 | 4.2935 | 1.7617 | 3.5927 | 4.8867 | 4.2866 | 1.7616 | | 3.1251 | 4.2866 | H13 | 2.4879 | 3.0248 | 4.0274 | 3.2865 | 1.0896 | 4.2935 | 3.5927 | 1.7617 | 4.2866 | 4.8867 | 4.2866 | 3.1251 | | 1.7616 | H14 | 2.4879 | 3.0248 | 3.2865 | 4.0274 | 1.0896 | 3.5927 | 4.2935 | 1.7617 | 3.1251 | 4.2866 | 4.8867 | 4.2866 | 1.7616 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Si1 |
C3 |
H6 |
110.679 |
|
Si1 |
C3 |
H9 |
111.235 |
| Si1 |
C3 |
H10 |
111.235 |
|
Si1 |
C4 |
H7 |
110.679 |
| Si1 |
C4 |
H11 |
111.235 |
|
Si1 |
C4 |
H12 |
111.235 |
| Si1 |
C5 |
H8 |
110.679 |
|
Si1 |
C5 |
H13 |
111.235 |
| Si1 |
C5 |
H14 |
111.235 |
|
H2 |
Si1 |
C3 |
108.830 |
| H2 |
Si1 |
C4 |
108.830 |
|
H2 |
Si1 |
C5 |
108.830 |
| C3 |
Si1 |
C4 |
110.105 |
|
C3 |
Si1 |
C5 |
110.105 |
| C4 |
Si1 |
C5 |
110.105 |
|
H6 |
C3 |
H9 |
107.834 |
| H6 |
C3 |
H10 |
107.834 |
|
H7 |
C4 |
H11 |
107.834 |
| H7 |
C4 |
H12 |
107.834 |
|
H8 |
C5 |
H13 |
107.834 |
| H8 |
C5 |
H14 |
107.834 |
|
H9 |
C3 |
H10 |
107.876 |
| H11 |
C4 |
H12 |
107.876 |
|
H13 |
C5 |
H14 |
107.876 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability