All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD(T)/cc-pVQZ
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-pVQZ
| | hartrees |
| Energy at 0K | -871.992270 |
| Energy at 298.15K | |
| HF Energy | -871.496021 |
| Nuclear repulsion energy | 192.843019 |
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-pVQZ
Geometric Data calculated at CCSD(T)/cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.909 |
| Si2 |
0.000 |
1.927 |
-0.426 |
| Si3 |
0.000 |
-1.927 |
-0.426 |
| H4 |
1.203 |
0.000 |
1.782 |
| H5 |
-1.203 |
0.000 |
1.782 |
| H6 |
0.000 |
3.155 |
0.405 |
| H7 |
0.000 |
-3.155 |
0.405 |
| H8 |
1.204 |
1.937 |
-1.293 |
| H9 |
-1.204 |
1.937 |
-1.293 |
| H10 |
-1.204 |
-1.937 |
-1.293 |
| H11 |
1.204 |
-1.937 |
-1.293 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3448 | 2.3448 | 1.4863 | 1.4863 | 3.1953 | 3.1953 | 3.1704 | 3.1704 | 3.1704 | 3.1704 |
Si2 | 2.3448 | | 3.8544 | 3.1684 | 3.1684 | 1.4830 | 5.1501 | 1.4837 | 1.4837 | 4.1394 | 4.1394 | Si3 | 2.3448 | 3.8544 | | 3.1684 | 3.1684 | 5.1501 | 1.4830 | 4.1394 | 4.1394 | 1.4837 | 1.4837 | H4 | 1.4863 | 3.1684 | 3.1684 | | 2.4058 | 3.6468 | 3.6468 | 3.6342 | 4.3592 | 4.3592 | 3.6342 | H5 | 1.4863 | 3.1684 | 3.1684 | 2.4058 | | 3.6468 | 3.6468 | 4.3592 | 3.6342 | 3.6342 | 4.3592 | H6 | 3.1953 | 1.4830 | 5.1501 | 3.6468 | 3.6468 | | 6.3106 | 2.4118 | 2.4118 | 5.5014 | 5.5014 | H7 | 3.1953 | 5.1501 | 1.4830 | 3.6468 | 3.6468 | 6.3106 | | 5.5014 | 5.5014 | 2.4118 | 2.4118 | H8 | 3.1704 | 1.4837 | 4.1394 | 3.6342 | 4.3592 | 2.4118 | 5.5014 | | 2.4090 | 4.5621 | 3.8743 | H9 | 3.1704 | 1.4837 | 4.1394 | 4.3592 | 3.6342 | 2.4118 | 5.5014 | 2.4090 | | 3.8743 | 4.5621 | H10 | 3.1704 | 4.1394 | 1.4837 | 4.3592 | 3.6342 | 5.5014 | 2.4118 | 4.5621 | 3.8743 | | 2.4090 | H11 | 3.1704 | 4.1394 | 1.4837 | 3.6342 | 4.3592 | 5.5014 | 2.4118 | 3.8743 | 4.5621 | 2.4090 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.181 |
|
S1 |
S2 |
H8 |
109.759 |
| S1 |
S2 |
H9 |
109.759 |
|
S1 |
S3 |
H7 |
111.181 |
| S1 |
S3 |
H10 |
109.759 |
|
S1 |
S3 |
H11 |
109.759 |
| S2 |
S1 |
S3 |
110.557 |
|
S2 |
S1 |
H4 |
109.546 |
| S2 |
S1 |
H5 |
109.546 |
|
S3 |
S1 |
H4 |
109.546 |
| S3 |
S1 |
H5 |
109.546 |
|
H4 |
S1 |
H5 |
108.060 |
| H6 |
S2 |
H8 |
108.772 |
|
H6 |
S2 |
H9 |
108.772 |
| H7 |
S3 |
H10 |
108.772 |
|
H7 |
S3 |
H11 |
108.772 |
| H8 |
S2 |
H9 |
108.546 |
|
H10 |
S3 |
H11 |
108.546 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability