All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)
using model chemistry: MP4=FULL/6-311G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP4=FULL/6-311G**
| | hartrees |
| Energy at 0K | -1708.268042 |
| Energy at 298.15K | |
| HF Energy | -1707.253887 |
| Nuclear repulsion energy | 439.342630 |
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 MP4=FULL/6-311G**
Geometric Data calculated at MP4=FULL/6-311G**
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.249 |
| C2 |
0.000 |
0.000 |
2.093 |
| Cl3 |
0.000 |
1.915 |
-0.460 |
| Cl4 |
1.659 |
-0.958 |
-0.460 |
| Cl5 |
-1.659 |
-0.958 |
-0.460 |
| H6 |
0.000 |
-1.028 |
2.472 |
| H7 |
0.890 |
0.514 |
2.472 |
| H8 |
-0.890 |
0.514 |
2.472 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 | | 1.8444 | 2.0422 | 2.0422 | 2.0422 | 2.4489 | 2.4489 | 2.4489 |
C2 | 1.8444 | | 3.1919 | 3.1919 | 3.1919 | 1.0956 | 1.0956 | 1.0956 | Cl3 | 2.0422 | 3.1919 | | 3.3170 | 3.3170 | 4.1543 | 3.3690 | 3.3690 | Cl4 | 2.0422 | 3.1919 | 3.3170 | | 3.3170 | 3.3690 | 3.3690 | 4.1543 | Cl5 | 2.0422 | 3.1919 | 3.3170 | 3.3170 | | 3.3690 | 4.1543 | 3.3690 | H6 | 2.4489 | 1.0956 | 4.1543 | 3.3690 | 3.3690 | | 1.7809 | 1.7809 | H7 | 2.4489 | 1.0956 | 3.3690 | 3.3690 | 4.1543 | 1.7809 | | 1.7809 | H8 | 2.4489 | 1.0956 | 3.3690 | 4.1543 | 3.3690 | 1.7809 | 1.7809 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Si1 |
C2 |
H6 |
110.191 |
|
Si1 |
C2 |
H7 |
110.191 |
| Si1 |
C2 |
H8 |
110.191 |
|
C2 |
Si1 |
Cl3 |
110.318 |
| C2 |
Si1 |
Cl4 |
110.318 |
|
C2 |
Si1 |
Cl5 |
110.318 |
| Cl3 |
Si1 |
Cl4 |
108.611 |
|
Cl3 |
Si1 |
Cl5 |
108.611 |
| Cl4 |
Si1 |
Cl5 |
108.611 |
|
H6 |
C2 |
H7 |
108.742 |
| H6 |
C2 |
H8 |
108.742 |
|
H7 |
C2 |
H8 |
108.742 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability