All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)
using model chemistry: CID/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 CID/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1707.848616 |
| Energy at 298.15K | |
| HF Energy | -1707.109890 |
| Nuclear repulsion energy | 441.394920 |
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 CID/cc-pV(T+d)Z
Geometric Data calculated at CID/cc-pV(T+d)Z
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
1.859 |
| C2 |
0.000 |
0.000 |
-0.051 |
| H3 |
0.000 |
-1.399 |
2.295 |
| H4 |
1.211 |
0.699 |
2.295 |
| H5 |
-1.211 |
0.699 |
2.295 |
| Cl6 |
0.000 |
1.668 |
-0.639 |
| Cl7 |
1.444 |
-0.834 |
-0.639 |
| Cl8 |
-1.444 |
-0.834 |
-0.639 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
| Si1 | | 1.9102 | 1.4651 | 1.4651 | 1.4651 | 3.0039 | 3.0039 | 3.0039 |
C2 | 1.9102 | | 2.7315 | 2.7315 | 2.7315 | 1.7684 | 1.7684 | 1.7684 | H3 | 1.4651 | 2.7315 | | 2.4225 | 2.4225 | 4.2443 | 3.3192 | 3.3192 | H4 | 1.4651 | 2.7315 | 2.4225 | | 2.4225 | 3.3192 | 3.3192 | 4.2443 | H5 | 1.4651 | 2.7315 | 2.4225 | 2.4225 | | 3.3192 | 4.2443 | 3.3192 | Cl6 | 3.0039 | 1.7684 | 4.2443 | 3.3192 | 3.3192 | | 2.8884 | 2.8884 | Cl7 | 3.0039 | 1.7684 | 3.3192 | 3.3192 | 4.2443 | 2.8884 | | 2.8884 | Cl8 | 3.0039 | 1.7684 | 3.3192 | 4.2443 | 3.3192 | 2.8884 | 2.8884 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Si1 |
C2 |
Cl6 |
109.433 |
|
Si1 |
C2 |
Cl7 |
109.433 |
| Si1 |
C2 |
Cl8 |
109.433 |
|
C2 |
Si1 |
H3 |
107.318 |
| C2 |
Si1 |
H4 |
107.318 |
|
C2 |
Si1 |
H5 |
107.318 |
| H3 |
Si1 |
H4 |
111.536 |
|
H3 |
Si1 |
H5 |
111.536 |
| H4 |
Si1 |
H5 |
111.536 |
|
Cl6 |
C2 |
Cl7 |
109.510 |
| Cl6 |
C2 |
Cl8 |
109.510 |
|
Cl7 |
C2 |
Cl8 |
109.510 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability