All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)
using model chemistry: MP3/aug-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 MP3/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1708.059358 |
Energy at 298.15K | |
HF Energy | -1707.112267 |
Nuclear repulsion energy | 439.343973 |
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 MP3/aug-cc-pV(T+d)Z
Geometric Data calculated at MP3/aug-cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.865 |
C2 |
0.000 |
0.000 |
-0.049 |
H3 |
0.000 |
-1.407 |
2.298 |
H4 |
1.219 |
0.704 |
2.298 |
H5 |
-1.219 |
0.704 |
2.298 |
Cl6 |
0.000 |
1.677 |
-0.641 |
Cl7 |
1.452 |
-0.838 |
-0.641 |
Cl8 |
-1.452 |
-0.838 |
-0.641 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
Si1 | | 1.9138 | 1.4726 | 1.4726 | 1.4726 | 3.0153 | 3.0153 | 3.0153 |
C2 | 1.9138 | | 2.7368 | 2.7368 | 2.7368 | 1.7783 | 1.7783 | 1.7783 | H3 | 1.4726 | 2.7368 | | 2.4376 | 2.4376 | 4.2606 | 3.3277 | 3.3277 | H4 | 1.4726 | 2.7368 | 2.4376 | | 2.4376 | 3.3277 | 3.3277 | 4.2606 | H5 | 1.4726 | 2.7368 | 2.4376 | 2.4376 | | 3.3277 | 4.2606 | 3.3277 | Cl6 | 3.0153 | 1.7783 | 4.2606 | 3.3277 | 3.3277 | | 2.9042 | 2.9042 | Cl7 | 3.0153 | 1.7783 | 3.3277 | 3.3277 | 4.2606 | 2.9042 | | 2.9042 | Cl8 | 3.0153 | 1.7783 | 3.3277 | 4.2606 | 3.3277 | 2.9042 | 2.9042 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
Cl6 |
109.456 |
|
Si1 |
C2 |
Cl7 |
109.456 |
Si1 |
C2 |
Cl8 |
109.456 |
|
C2 |
Si1 |
H3 |
107.120 |
C2 |
Si1 |
H4 |
107.120 |
|
C2 |
Si1 |
H5 |
107.120 |
H3 |
Si1 |
H4 |
111.716 |
|
H3 |
Si1 |
H5 |
111.716 |
H4 |
Si1 |
H5 |
111.716 |
|
Cl6 |
C2 |
Cl7 |
109.486 |
Cl6 |
C2 |
Cl8 |
109.486 |
|
Cl7 |
C2 |
Cl8 |
109.486 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability