All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)
using model chemistry: CCD/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 CCD/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1708.056767 |
Energy at 298.15K | |
HF Energy | -1707.112275 |
Nuclear repulsion energy | 439.348597 |
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 CCD/aug-cc-pV(T+d)Z
Geometric Data calculated at CCD/aug-cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.867 |
C2 |
0.000 |
0.000 |
-0.049 |
H3 |
0.000 |
-1.409 |
2.301 |
H4 |
1.220 |
0.704 |
2.301 |
H5 |
-1.220 |
0.704 |
2.301 |
Cl6 |
0.000 |
1.676 |
-0.642 |
Cl7 |
1.451 |
-0.838 |
-0.642 |
Cl8 |
-1.451 |
-0.838 |
-0.642 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
Si1 | | 1.9160 | 1.4742 | 1.4742 | 1.4742 | 3.0172 | 3.0172 | 3.0172 |
C2 | 1.9160 | | 2.7402 | 2.7402 | 2.7402 | 1.7775 | 1.7775 | 1.7775 | H3 | 1.4742 | 2.7402 | | 2.4399 | 2.4399 | 4.2635 | 3.3311 | 3.3311 | H4 | 1.4742 | 2.7402 | 2.4399 | | 2.4399 | 3.3311 | 3.3311 | 4.2635 | H5 | 1.4742 | 2.7402 | 2.4399 | 2.4399 | | 3.3311 | 4.2635 | 3.3311 | Cl6 | 3.0172 | 1.7775 | 4.2635 | 3.3311 | 3.3311 | | 2.9022 | 2.9022 | Cl7 | 3.0172 | 1.7775 | 3.3311 | 3.3311 | 4.2635 | 2.9022 | | 2.9022 | Cl8 | 3.0172 | 1.7775 | 3.3311 | 4.2635 | 3.3311 | 2.9022 | 2.9022 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
Cl6 |
109.494 |
|
Si1 |
C2 |
Cl7 |
109.494 |
Si1 |
C2 |
Cl8 |
109.494 |
|
C2 |
Si1 |
H3 |
107.141 |
C2 |
Si1 |
H4 |
107.141 |
|
C2 |
Si1 |
H5 |
107.141 |
H3 |
Si1 |
H4 |
111.697 |
|
H3 |
Si1 |
H5 |
111.697 |
H4 |
Si1 |
H5 |
111.697 |
|
Cl6 |
C2 |
Cl7 |
109.449 |
Cl6 |
C2 |
Cl8 |
109.449 |
|
Cl7 |
C2 |
Cl8 |
109.449 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability