All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD=FULL/aug-cc-pCVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD=FULL/aug-cc-pCVTZ
| | hartrees |
| Energy at 0K | -872.915222 |
| Energy at 298.15K | |
| HF Energy | -871.489616 |
| Nuclear repulsion energy | 193.254689 |
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=FULL/aug-cc-pCVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.910 |
| Si2 |
0.000 |
1.922 |
-0.426 |
| Si3 |
0.000 |
-1.922 |
-0.426 |
| H4 |
1.199 |
0.000 |
1.781 |
| H5 |
-1.199 |
0.000 |
1.781 |
| H6 |
0.000 |
3.150 |
0.398 |
| H7 |
0.000 |
-3.150 |
0.398 |
| H8 |
1.201 |
1.931 |
-1.291 |
| H9 |
-1.201 |
1.931 |
-1.291 |
| H10 |
-1.201 |
-1.931 |
-1.291 |
| H11 |
1.201 |
-1.931 |
-1.291 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3408 | 2.3408 | 1.4823 | 1.4823 | 3.1910 | 3.1910 | 3.1640 | 3.1640 | 3.1640 | 3.1640 |
Si2 | 2.3408 | | 3.8442 | 3.1631 | 3.1631 | 1.4788 | 5.1384 | 1.4795 | 1.4795 | 4.1269 | 4.1269 | Si3 | 2.3408 | 3.8442 | | 3.1631 | 3.1631 | 5.1384 | 1.4788 | 4.1269 | 4.1269 | 1.4795 | 1.4795 | H4 | 1.4823 | 3.1631 | 3.1631 | | 2.3983 | 3.6430 | 3.6430 | 3.6282 | 4.3500 | 4.3500 | 3.6282 | H5 | 1.4823 | 3.1631 | 3.1631 | 2.3983 | | 3.6430 | 3.6430 | 4.3500 | 3.6282 | 3.6282 | 4.3500 | H6 | 3.1910 | 1.4788 | 5.1384 | 3.6430 | 3.6430 | | 6.2995 | 2.4042 | 2.4042 | 5.4866 | 5.4866 | H7 | 3.1910 | 5.1384 | 1.4788 | 3.6430 | 3.6430 | 6.2995 | | 5.4866 | 5.4866 | 2.4042 | 2.4042 | H8 | 3.1640 | 1.4795 | 4.1269 | 3.6282 | 4.3500 | 2.4042 | 5.4866 | | 2.4012 | 4.5468 | 3.8611 | H9 | 3.1640 | 1.4795 | 4.1269 | 4.3500 | 3.6282 | 2.4042 | 5.4866 | 2.4012 | | 3.8611 | 4.5468 | H10 | 3.1640 | 4.1269 | 1.4795 | 4.3500 | 3.6282 | 5.4866 | 2.4042 | 4.5468 | 3.8611 | | 2.4012 | H11 | 3.1640 | 4.1269 | 1.4795 | 3.6282 | 4.3500 | 5.4866 | 2.4042 | 3.8611 | 4.5468 | 2.4012 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.314 |
|
S1 |
S2 |
H8 |
109.768 |
| S1 |
S2 |
H9 |
109.768 |
|
S1 |
S3 |
H7 |
111.314 |
| S1 |
S3 |
H10 |
109.768 |
|
S1 |
S3 |
H11 |
109.768 |
| S2 |
S1 |
S3 |
110.392 |
|
S2 |
S1 |
H4 |
109.604 |
| S2 |
S1 |
H5 |
109.604 |
|
S3 |
S1 |
H4 |
109.604 |
| S3 |
S1 |
H5 |
109.604 |
|
H4 |
S1 |
H5 |
107.995 |
| H6 |
S2 |
H8 |
108.724 |
|
H6 |
S2 |
H9 |
108.724 |
| H7 |
S3 |
H10 |
108.724 |
|
H7 |
S3 |
H11 |
108.724 |
| H8 |
S2 |
H9 |
108.483 |
|
H10 |
S3 |
H11 |
108.483 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability