All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CID/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CID/aug-cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -871.884294 |
| Energy at 298.15K | |
| HF Energy | -871.490740 |
| Nuclear repulsion energy | 192.718060 |
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/aug-cc-pV(T+d)Z
Geometric Data calculated at CID/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.903 |
| Si2 |
0.000 |
1.938 |
-0.424 |
| Si3 |
0.000 |
-1.938 |
-0.424 |
| H4 |
1.196 |
0.000 |
1.773 |
| H5 |
-1.196 |
0.000 |
1.773 |
| H6 |
0.000 |
3.152 |
0.414 |
| H7 |
0.000 |
-3.152 |
0.414 |
| H8 |
1.198 |
1.957 |
-1.286 |
| H9 |
-1.198 |
1.957 |
-1.286 |
| H10 |
-1.198 |
-1.957 |
-1.286 |
| H11 |
1.198 |
-1.957 |
-1.286 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3488 | 2.3488 | 1.4788 | 1.4788 | 3.1899 | 3.1899 | 3.1714 | 3.1714 | 3.1714 | 3.1714 |
Si2 | 2.3488 | | 3.8761 | 3.1641 | 3.1641 | 1.4756 | 5.1589 | 1.4762 | 1.4762 | 4.1656 | 4.1656 | Si3 | 2.3488 | 3.8761 | | 3.1641 | 3.1641 | 5.1589 | 1.4756 | 4.1656 | 4.1656 | 1.4762 | 1.4762 | H4 | 1.4788 | 3.1641 | 3.1641 | | 2.3922 | 3.6348 | 3.6348 | 3.6311 | 4.3495 | 4.3495 | 3.6311 | H5 | 1.4788 | 3.1641 | 3.1641 | 2.3922 | | 3.6348 | 3.6348 | 4.3495 | 3.6311 | 3.6311 | 4.3495 | H6 | 3.1899 | 1.4756 | 5.1589 | 3.6348 | 3.6348 | | 6.3046 | 2.3990 | 2.3990 | 5.5168 | 5.5168 | H7 | 3.1899 | 5.1589 | 1.4756 | 3.6348 | 3.6348 | 6.3046 | | 5.5168 | 5.5168 | 2.3990 | 2.3990 | H8 | 3.1714 | 1.4762 | 4.1656 | 3.6311 | 4.3495 | 2.3990 | 5.5168 | | 2.3965 | 4.5899 | 3.9145 | H9 | 3.1714 | 1.4762 | 4.1656 | 4.3495 | 3.6311 | 2.3990 | 5.5168 | 2.3965 | | 3.9145 | 4.5899 | H10 | 3.1714 | 4.1656 | 1.4762 | 4.3495 | 3.6311 | 5.5168 | 2.3990 | 4.5899 | 3.9145 | | 2.3965 | H11 | 3.1714 | 4.1656 | 1.4762 | 3.6311 | 4.3495 | 5.5168 | 2.3990 | 3.9145 | 4.5899 | 2.3965 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
110.978 |
|
S1 |
S2 |
H8 |
109.914 |
| S1 |
S2 |
H9 |
109.914 |
|
S1 |
S3 |
H7 |
110.978 |
| S1 |
S3 |
H10 |
109.914 |
|
S1 |
S3 |
H11 |
109.914 |
| S2 |
S1 |
S3 |
111.203 |
|
S2 |
S1 |
H4 |
109.402 |
| S2 |
S1 |
H5 |
109.402 |
|
S3 |
S1 |
H4 |
109.402 |
| S3 |
S1 |
H5 |
109.402 |
|
H4 |
S1 |
H5 |
107.968 |
| H6 |
S2 |
H8 |
108.726 |
|
H6 |
S2 |
H9 |
108.726 |
| H7 |
S3 |
H10 |
108.726 |
|
H7 |
S3 |
H11 |
108.726 |
| H8 |
S2 |
H9 |
108.530 |
|
H10 |
S3 |
H11 |
108.530 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability