All results from a given calculation for Si3H8 (trisilane)
using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -871.963725 |
Energy at 298.15K | |
HF Energy | -871.483278 |
Nuclear repulsion energy | 192.335449 |
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 QCISD(T)/aug-cc-pVTZ
Geometric Data calculated at QCISD(T)/aug-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 |
1.932 |
-0.428 |
Si3 |
0.000 |
-1.932 |
-0.428 |
H4 |
1.205 |
0.000 |
1.788 |
H5 |
-1.205 |
0.000 |
1.788 |
H6 |
0.000 |
3.164 |
0.404 |
H7 |
0.000 |
-3.164 |
0.404 |
H8 |
1.207 |
1.942 |
-1.296 |
H9 |
-1.207 |
1.942 |
-1.296 |
H10 |
-1.207 |
-1.942 |
-1.296 |
H11 |
1.207 |
-1.942 |
-1.296 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3513 | 2.3513 | 1.4898 | 1.4898 | 3.2046 | 3.2046 | 3.1791 | 3.1791 | 3.1791 | 3.1791 |
Si2 | 2.3513 | | 3.8641 | 3.1773 | 3.1773 | 1.4865 | 5.1635 | 1.4871 | 1.4871 | 4.1495 | 4.1495 | Si3 | 2.3513 | 3.8641 | | 3.1773 | 3.1773 | 5.1635 | 1.4865 | 4.1495 | 4.1495 | 1.4871 | 1.4871 | H4 | 1.4898 | 3.1773 | 3.1773 | | 2.4105 | 3.6578 | 3.6578 | 3.6448 | 4.3708 | 4.3708 | 3.6448 | H5 | 1.4898 | 3.1773 | 3.1773 | 2.4105 | | 3.6578 | 3.6578 | 4.3708 | 3.6448 | 3.6448 | 4.3708 | H6 | 3.2046 | 1.4865 | 5.1635 | 3.6578 | 3.6578 | | 6.3281 | 2.4170 | 2.4170 | 5.5152 | 5.5152 | H7 | 3.2046 | 5.1635 | 1.4865 | 3.6578 | 3.6578 | 6.3281 | | 5.5152 | 5.5152 | 2.4170 | 2.4170 | H8 | 3.1791 | 1.4871 | 4.1495 | 3.6448 | 4.3708 | 2.4170 | 5.5152 | | 2.4140 | 4.5728 | 3.8837 | H9 | 3.1791 | 1.4871 | 4.1495 | 4.3708 | 3.6448 | 2.4170 | 5.5152 | 2.4140 | | 3.8837 | 4.5728 | H10 | 3.1791 | 4.1495 | 1.4871 | 4.3708 | 3.6448 | 5.5152 | 2.4170 | 4.5728 | 3.8837 | | 2.4140 | H11 | 3.1791 | 4.1495 | 1.4871 | 3.6448 | 4.3708 | 5.5152 | 2.4170 | 3.8837 | 4.5728 | 2.4140 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.230 |
|
S1 |
S2 |
H8 |
109.776 |
S1 |
S2 |
H9 |
109.776 |
|
S1 |
S3 |
H7 |
111.230 |
S1 |
S3 |
H10 |
109.776 |
|
S1 |
S3 |
H11 |
109.776 |
S2 |
S1 |
S3 |
110.505 |
|
S2 |
S1 |
H4 |
109.573 |
S2 |
S1 |
H5 |
109.573 |
|
S3 |
S1 |
H4 |
109.573 |
S3 |
S1 |
H5 |
109.573 |
|
H4 |
S1 |
H5 |
108.002 |
H6 |
S2 |
H8 |
108.746 |
|
H6 |
S2 |
H9 |
108.746 |
H7 |
S3 |
H10 |
108.746 |
|
H7 |
S3 |
H11 |
108.746 |
H8 |
S2 |
H9 |
108.513 |
|
H10 |
S3 |
H11 |
108.513 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability