All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCD/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 CCD/aug-cc-pCVTZ
| hartrees |
Energy at 0K | -871.951474 |
Energy at 298.15K | |
HF Energy | -871.489791 |
Nuclear repulsion energy | 192.512332 |
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 CCD/aug-cc-pCVTZ
Geometric Data calculated at CCD/aug-cc-pCVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.911 |
Si2 |
0.000 |
1.933 |
-0.427 |
Si3 |
0.000 |
-1.933 |
-0.427 |
H4 |
1.201 |
0.000 |
1.785 |
H5 |
-1.201 |
0.000 |
1.785 |
H6 |
0.000 |
3.160 |
0.403 |
H7 |
0.000 |
-3.160 |
0.403 |
H8 |
1.203 |
1.944 |
-1.293 |
H9 |
-1.203 |
1.944 |
-1.293 |
H10 |
-1.203 |
-1.944 |
-1.293 |
H11 |
1.203 |
-1.944 |
-1.293 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3507 | 2.3507 | 1.4852 | 1.4852 | 3.2005 | 3.2005 | 3.1758 | 3.1758 | 3.1758 | 3.1758 |
Si2 | 2.3507 | | 3.8652 | 3.1732 | 3.1732 | 1.4818 | 5.1598 | 1.4825 | 1.4825 | 4.1505 | 4.1505 | Si3 | 2.3507 | 3.8652 | | 3.1732 | 3.1732 | 5.1598 | 1.4818 | 4.1505 | 4.1505 | 1.4825 | 1.4825 | H4 | 1.4852 | 3.1732 | 3.1732 | | 2.4024 | 3.6519 | 3.6519 | 3.6403 | 4.3627 | 4.3627 | 3.6403 | H5 | 1.4852 | 3.1732 | 3.1732 | 2.4024 | | 3.6519 | 3.6519 | 4.3627 | 3.6403 | 3.6403 | 4.3627 | H6 | 3.2005 | 1.4818 | 5.1598 | 3.6519 | 3.6519 | | 6.3200 | 2.4091 | 2.4091 | 5.5115 | 5.5115 | H7 | 3.2005 | 5.1598 | 1.4818 | 3.6519 | 3.6519 | 6.3200 | | 5.5115 | 5.5115 | 2.4091 | 2.4091 | H8 | 3.1758 | 1.4825 | 4.1505 | 3.6403 | 4.3627 | 2.4091 | 5.5115 | | 2.4063 | 4.5726 | 3.8882 | H9 | 3.1758 | 1.4825 | 4.1505 | 4.3627 | 3.6403 | 2.4091 | 5.5115 | 2.4063 | | 3.8882 | 4.5726 | H10 | 3.1758 | 4.1505 | 1.4825 | 4.3627 | 3.6403 | 5.5115 | 2.4091 | 4.5726 | 3.8882 | | 2.4063 | H11 | 3.1758 | 4.1505 | 1.4825 | 3.6403 | 4.3627 | 5.5115 | 2.4091 | 3.8882 | 4.5726 | 2.4063 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.225 |
|
S1 |
S2 |
H8 |
109.813 |
S1 |
S2 |
H9 |
109.813 |
|
S1 |
S3 |
H7 |
111.225 |
S1 |
S3 |
H10 |
109.813 |
|
S1 |
S3 |
H11 |
109.813 |
S2 |
S1 |
S3 |
110.601 |
|
S2 |
S1 |
H4 |
109.560 |
S2 |
S1 |
H5 |
109.560 |
|
S3 |
S1 |
H4 |
109.560 |
S3 |
S1 |
H5 |
109.560 |
|
H4 |
S1 |
H5 |
107.954 |
H6 |
S2 |
H8 |
108.718 |
|
H6 |
S2 |
H9 |
108.718 |
H7 |
S3 |
H10 |
108.718 |
|
H7 |
S3 |
H11 |
108.718 |
H8 |
S2 |
H9 |
108.497 |
|
H10 |
S3 |
H11 |
108.497 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability