All results from a given calculation for Si3H8 (trisilane)
using model chemistry: MP3/daug-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 MP3/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -871.940762 |
| Energy at 298.15K | |
| HF Energy | -871.483689 |
| Nuclear repulsion energy | 192.497531 |
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 MP3/daug-cc-pVTZ
Geometric Data calculated at MP3/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.916 |
| Si2 |
0.000 |
1.930 |
-0.429 |
| Si3 |
0.000 |
-1.930 |
-0.429 |
| H4 |
1.203 |
0.000 |
1.787 |
| H5 |
-1.203 |
0.000 |
1.787 |
| H6 |
0.000 |
3.161 |
0.397 |
| H7 |
0.000 |
-3.161 |
0.397 |
| H8 |
1.205 |
1.935 |
-1.295 |
| H9 |
-1.205 |
1.935 |
-1.295 |
| H10 |
-1.205 |
-1.935 |
-1.295 |
| H11 |
1.205 |
-1.935 |
-1.295 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3517 | 2.3517 | 1.4861 | 1.4861 | 3.2034 | 3.2034 | 3.1752 | 3.1752 | 3.1752 | 3.1752 |
Si2 | 2.3517 | | 3.8590 | 3.1754 | 3.1754 | 1.4830 | 5.1573 | 1.4838 | 1.4838 | 4.1394 | 4.1394 | Si3 | 2.3517 | 3.8590 | | 3.1754 | 3.1754 | 5.1573 | 1.4830 | 4.1394 | 4.1394 | 1.4838 | 1.4838 | H4 | 1.4861 | 3.1754 | 3.1754 | | 2.4070 | 3.6570 | 3.6570 | 3.6394 | 4.3640 | 4.3640 | 3.6394 | H5 | 1.4861 | 3.1754 | 3.1754 | 2.4070 | | 3.6570 | 3.6570 | 4.3640 | 3.6394 | 3.6394 | 4.3640 | H6 | 3.2034 | 1.4830 | 5.1573 | 3.6570 | 3.6570 | | 6.3223 | 2.4123 | 2.4123 | 5.5031 | 5.5031 | H7 | 3.2034 | 5.1573 | 1.4830 | 3.6570 | 3.6570 | 6.3223 | | 5.5031 | 5.5031 | 2.4123 | 2.4123 | H8 | 3.1752 | 1.4838 | 4.1394 | 3.6394 | 4.3640 | 2.4123 | 5.5031 | | 2.4094 | 4.5584 | 3.8696 | H9 | 3.1752 | 1.4838 | 4.1394 | 4.3640 | 3.6394 | 2.4123 | 5.5031 | 2.4094 | | 3.8696 | 4.5584 | H10 | 3.1752 | 4.1394 | 1.4838 | 4.3640 | 3.6394 | 5.5031 | 2.4123 | 4.5584 | 3.8696 | | 2.4094 | H11 | 3.1752 | 4.1394 | 1.4838 | 3.6394 | 4.3640 | 5.5031 | 2.4123 | 3.8696 | 4.5584 | 2.4094 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.283 |
|
S1 |
S2 |
H8 |
109.674 |
| S1 |
S2 |
H9 |
109.674 |
|
S1 |
S3 |
H7 |
111.283 |
| S1 |
S3 |
H10 |
109.674 |
|
S1 |
S3 |
H11 |
109.674 |
| S2 |
S1 |
S3 |
110.268 |
|
S2 |
S1 |
H4 |
109.596 |
| S2 |
S1 |
H5 |
109.596 |
|
S3 |
S1 |
H4 |
109.596 |
| S3 |
S1 |
H5 |
109.596 |
|
H4 |
S1 |
H5 |
108.154 |
| H6 |
S2 |
H8 |
108.798 |
|
H6 |
S2 |
H9 |
108.798 |
| H7 |
S3 |
H10 |
108.798 |
|
H7 |
S3 |
H11 |
108.798 |
| H8 |
S2 |
H9 |
108.561 |
|
H10 |
S3 |
H11 |
108.561 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability