All results from a given calculation for Si3H8 (trisilane)
using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pCVTZ
| | hartrees |
| Energy at 0K | -872.908678 |
| Energy at 298.15K | |
| HF Energy | -871.489579 |
| Nuclear repulsion energy | 193.391445 |
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=FULL/aug-cc-pCVTZ
Geometric Data calculated at MP3=FULL/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 |
1.920 |
-0.427 |
| Si3 |
0.000 |
-1.920 |
-0.427 |
| H4 |
1.198 |
0.000 |
1.780 |
| H5 |
-1.198 |
0.000 |
1.780 |
| H6 |
0.000 |
3.146 |
0.396 |
| H7 |
0.000 |
-3.146 |
0.396 |
| H8 |
1.199 |
1.926 |
-1.289 |
| H9 |
-1.199 |
1.926 |
-1.289 |
| H10 |
-1.199 |
-1.926 |
-1.289 |
| H11 |
1.199 |
-1.926 |
-1.289 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3403 | 2.3403 | 1.4802 | 1.4802 | 3.1883 | 3.1883 | 3.1610 | 3.1610 | 3.1610 | 3.1610 |
Si2 | 2.3403 | | 3.8406 | 3.1612 | 3.1612 | 1.4767 | 5.1332 | 1.4775 | 1.4775 | 4.1208 | 4.1208 | Si3 | 2.3403 | 3.8406 | | 3.1612 | 3.1612 | 5.1332 | 1.4767 | 4.1208 | 4.1208 | 1.4775 | 1.4775 | H4 | 1.4802 | 3.1612 | 3.1612 | | 2.3964 | 3.6402 | 3.6402 | 3.6239 | 4.3453 | 4.3453 | 3.6239 | H5 | 1.4802 | 3.1612 | 3.1612 | 2.3964 | | 3.6402 | 3.6402 | 4.3453 | 3.6239 | 3.6239 | 4.3453 | H6 | 3.1883 | 1.4767 | 5.1332 | 3.6402 | 3.6402 | | 6.2930 | 2.4018 | 2.4018 | 5.4786 | 5.4786 | H7 | 3.1883 | 5.1332 | 1.4767 | 3.6402 | 3.6402 | 6.2930 | | 5.4786 | 5.4786 | 2.4018 | 2.4018 | H8 | 3.1610 | 1.4775 | 4.1208 | 3.6239 | 4.3453 | 2.4018 | 5.4786 | | 2.3989 | 4.5387 | 3.8530 | H9 | 3.1610 | 1.4775 | 4.1208 | 4.3453 | 3.6239 | 2.4018 | 5.4786 | 2.3989 | | 3.8530 | 4.5387 | H10 | 3.1610 | 4.1208 | 1.4775 | 4.3453 | 3.6239 | 5.4786 | 2.4018 | 4.5387 | 3.8530 | | 2.3989 | H11 | 3.1610 | 4.1208 | 1.4775 | 3.6239 | 4.3453 | 5.4786 | 2.4018 | 3.8530 | 4.5387 | 2.3989 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.269 |
|
S1 |
S2 |
H8 |
109.705 |
| S1 |
S2 |
H9 |
109.705 |
|
S1 |
S3 |
H7 |
111.269 |
| S1 |
S3 |
H10 |
109.705 |
|
S1 |
S3 |
H11 |
109.705 |
| S2 |
S1 |
S3 |
110.277 |
|
S2 |
S1 |
H4 |
109.608 |
| S2 |
S1 |
H5 |
109.608 |
|
S3 |
S1 |
H4 |
109.608 |
| S3 |
S1 |
H5 |
109.608 |
|
H4 |
S1 |
H5 |
108.096 |
| H6 |
S2 |
H8 |
108.781 |
|
H6 |
S2 |
H9 |
108.781 |
| H7 |
S3 |
H10 |
108.781 |
|
H7 |
S3 |
H11 |
108.781 |
| H8 |
S2 |
H9 |
108.546 |
|
H10 |
S3 |
H11 |
108.546 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability