All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)
using model chemistry: CCSD(T)=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 CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -1708.246100 |
Energy at 298.15K | |
HF Energy | -1707.103263 |
Nuclear repulsion energy | 438.671011 |
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 CCSD(T)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.860 |
C2 |
0.000 |
0.000 |
-0.049 |
H3 |
0.000 |
-1.407 |
2.302 |
H4 |
1.219 |
0.704 |
2.302 |
H5 |
-1.219 |
0.704 |
2.302 |
Cl6 |
0.000 |
1.682 |
-0.640 |
Cl7 |
1.457 |
-0.841 |
-0.640 |
Cl8 |
-1.457 |
-0.841 |
-0.640 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
Si1 | | 1.9087 | 1.4749 | 1.4749 | 1.4749 | 3.0134 | 3.0134 | 3.0134 |
C2 | 1.9087 | | 2.7396 | 2.7396 | 2.7396 | 1.7832 | 1.7832 | 1.7832 | H3 | 1.4749 | 2.7396 | | 2.4372 | 2.4372 | 4.2661 | 3.3314 | 3.3314 | H4 | 1.4749 | 2.7396 | 2.4372 | | 2.4372 | 3.3314 | 3.3314 | 4.2661 | H5 | 1.4749 | 2.7396 | 2.4372 | 2.4372 | | 3.3314 | 4.2661 | 3.3314 | Cl6 | 3.0134 | 1.7832 | 4.2661 | 3.3314 | 3.3314 | | 2.9137 | 2.9137 | Cl7 | 3.0134 | 1.7832 | 3.3314 | 3.3314 | 4.2661 | 2.9137 | | 2.9137 | Cl8 | 3.0134 | 1.7832 | 3.3314 | 4.2661 | 3.3314 | 2.9137 | 2.9137 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
Cl6 |
109.371 |
|
Si1 |
C2 |
Cl7 |
109.371 |
Si1 |
C2 |
Cl8 |
109.371 |
|
C2 |
Si1 |
H3 |
107.437 |
C2 |
Si1 |
H4 |
107.437 |
|
C2 |
Si1 |
H5 |
107.437 |
H3 |
Si1 |
H4 |
111.426 |
|
H3 |
Si1 |
H5 |
111.426 |
H4 |
Si1 |
H5 |
111.426 |
|
Cl6 |
C2 |
Cl7 |
109.571 |
Cl6 |
C2 |
Cl8 |
109.571 |
|
Cl7 |
C2 |
Cl8 |
109.572 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability