All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)
using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -1708.250290 |
| Energy at 298.15K | |
| HF Energy | -1707.103219 |
| Nuclear repulsion energy | 438.192470 |
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/cc-pVTZ
Geometric Data calculated at MP4=FULL/cc-pVTZ
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
1.861 |
| C2 |
0.000 |
0.000 |
-0.048 |
| H3 |
0.000 |
-1.406 |
2.303 |
| H4 |
1.218 |
0.703 |
2.303 |
| H5 |
-1.218 |
0.703 |
2.303 |
| Cl6 |
0.000 |
1.685 |
-0.641 |
| Cl7 |
1.459 |
-0.842 |
-0.641 |
| Cl8 |
-1.459 |
-0.842 |
-0.641 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
| Si1 | | 1.9091 | 1.4743 | 1.4743 | 1.4743 | 3.0160 | 3.0160 | 3.0160 |
C2 | 1.9091 | | 2.7398 | 2.7398 | 2.7398 | 1.7858 | 1.7858 | 1.7858 | H3 | 1.4743 | 2.7398 | | 2.4360 | 2.4360 | 4.2686 | 3.3336 | 3.3336 | H4 | 1.4743 | 2.7398 | 2.4360 | | 2.4360 | 3.3336 | 3.3336 | 4.2686 | H5 | 1.4743 | 2.7398 | 2.4360 | 2.4360 | | 3.3336 | 4.2686 | 3.3336 | Cl6 | 3.0160 | 1.7858 | 4.2686 | 3.3336 | 3.3336 | | 2.9178 | 2.9178 | Cl7 | 3.0160 | 1.7858 | 3.3336 | 3.3336 | 4.2686 | 2.9178 | | 2.9178 | Cl8 | 3.0160 | 1.7858 | 3.3336 | 4.2686 | 3.3336 | 2.9178 | 2.9178 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Si1 |
C2 |
Cl6 |
109.378 |
|
Si1 |
C2 |
Cl7 |
109.378 |
| Si1 |
C2 |
Cl8 |
109.378 |
|
C2 |
Si1 |
H3 |
107.454 |
| C2 |
Si1 |
H4 |
107.454 |
|
C2 |
Si1 |
H5 |
107.454 |
| H3 |
Si1 |
H4 |
111.411 |
|
H3 |
Si1 |
H5 |
111.411 |
| H4 |
Si1 |
H5 |
111.411 |
|
Cl6 |
C2 |
Cl7 |
109.564 |
| Cl6 |
C2 |
Cl8 |
109.564 |
|
Cl7 |
C2 |
Cl8 |
109.564 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability