All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD(T)/cc-pVTZ
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(T)/cc-pVTZ
| | hartrees |
| Energy at 0K | -871.954852 |
| Energy at 298.15K | |
| HF Energy | -871.482261 |
| Nuclear repulsion energy | 192.258483 |
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)/cc-pVTZ
Geometric Data calculated at CCSD(T)/cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.913 |
| Si2 |
0.000 |
1.934 |
-0.428 |
| Si3 |
0.000 |
-1.934 |
-0.428 |
| H4 |
1.204 |
0.000 |
1.789 |
| H5 |
-1.204 |
0.000 |
1.789 |
| H6 |
0.000 |
3.166 |
0.402 |
| H7 |
0.000 |
-3.166 |
0.402 |
| H8 |
1.206 |
1.944 |
-1.297 |
| H9 |
-1.206 |
1.944 |
-1.297 |
| H10 |
-1.206 |
-1.944 |
-1.297 |
| H11 |
1.206 |
-1.944 |
-1.297 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3527 | 2.3527 | 1.4891 | 1.4891 | 3.2073 | 3.2073 | 3.1805 | 3.1805 | 3.1805 | 3.1805 |
Si2 | 2.3527 | | 3.8670 | 3.1781 | 3.1781 | 1.4860 | 5.1669 | 1.4866 | 1.4866 | 4.1527 | 4.1527 | Si3 | 2.3527 | 3.8670 | | 3.1781 | 3.1781 | 5.1669 | 1.4860 | 4.1527 | 4.1527 | 1.4866 | 1.4866 | H4 | 1.4891 | 3.1781 | 3.1781 | | 2.4088 | 3.6605 | 3.6605 | 3.6465 | 4.3713 | 4.3713 | 3.6465 | H5 | 1.4891 | 3.1781 | 3.1781 | 2.4088 | | 3.6605 | 3.6605 | 4.3713 | 3.6465 | 3.6465 | 4.3713 | H6 | 3.2073 | 1.4860 | 5.1669 | 3.6605 | 3.6605 | | 6.3327 | 2.4154 | 2.4154 | 5.5187 | 5.5187 | H7 | 3.2073 | 5.1669 | 1.4860 | 3.6605 | 3.6605 | 6.3327 | | 5.5187 | 5.5187 | 2.4154 | 2.4154 | H8 | 3.1805 | 1.4866 | 4.1527 | 3.6465 | 4.3713 | 2.4154 | 5.5187 | | 2.4124 | 4.5757 | 3.8881 | H9 | 3.1805 | 1.4866 | 4.1527 | 4.3713 | 3.6465 | 2.4154 | 5.5187 | 2.4124 | | 3.8881 | 4.5757 | H10 | 3.1805 | 4.1527 | 1.4866 | 4.3713 | 3.6465 | 5.5187 | 2.4154 | 4.5757 | 3.8881 | | 2.4124 | H11 | 3.1805 | 4.1527 | 1.4866 | 3.6465 | 4.3713 | 5.5187 | 2.4154 | 3.8881 | 4.5757 | 2.4124 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.330 |
|
S1 |
S2 |
H8 |
109.806 |
| S1 |
S2 |
H9 |
109.806 |
|
S1 |
S3 |
H7 |
111.330 |
| S1 |
S3 |
H10 |
109.806 |
|
S1 |
S3 |
H11 |
109.806 |
| S2 |
S1 |
S3 |
110.533 |
|
S2 |
S1 |
H4 |
109.576 |
| S2 |
S1 |
H5 |
109.576 |
|
S3 |
S1 |
H4 |
109.576 |
| S3 |
S1 |
H5 |
109.576 |
|
H4 |
S1 |
H5 |
107.960 |
| H6 |
S2 |
H8 |
108.689 |
|
H6 |
S2 |
H9 |
108.689 |
| H7 |
S3 |
H10 |
108.689 |
|
H7 |
S3 |
H11 |
108.689 |
| H8 |
S2 |
H9 |
108.461 |
|
H10 |
S3 |
H11 |
108.461 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability