All results from a given calculation for Si3H8 (trisilane)
using model chemistry: MP4=FULL/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 MP4=FULL/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -872.166766 |
| Energy at 298.15K | |
| HF Energy | -871.483077 |
| Nuclear repulsion energy | 194.092786 |
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 MP4=FULL/daug-cc-pVTZ
Geometric Data calculated at MP4=FULL/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.934 |
| Si2 |
0.000 |
1.890 |
-0.434 |
| Si3 |
0.000 |
-1.890 |
-0.434 |
| H4 |
1.199 |
0.000 |
1.808 |
| H5 |
-1.199 |
0.000 |
1.808 |
| H6 |
0.000 |
3.152 |
0.341 |
| H7 |
0.000 |
-3.152 |
0.341 |
| H8 |
1.201 |
1.867 |
-1.303 |
| H9 |
-1.201 |
1.867 |
-1.303 |
| H10 |
-1.201 |
-1.867 |
-1.303 |
| H11 |
1.201 |
-1.867 |
-1.303 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3339 | 2.3339 | 1.4838 | 1.4838 | 3.2069 | 3.2069 | 3.1516 | 3.1516 | 3.1516 | 3.1516 |
Si2 | 2.3339 | | 3.7810 | 3.1685 | 3.1685 | 1.4808 | 5.1015 | 1.4824 | 1.4824 | 4.0388 | 4.0388 | Si3 | 2.3339 | 3.7810 | | 3.1685 | 3.1685 | 5.1015 | 1.4808 | 4.0388 | 4.0388 | 1.4824 | 1.4824 | H4 | 1.4838 | 3.1685 | 3.1685 | | 2.3990 | 3.6771 | 3.6771 | 3.6278 | 4.3501 | 4.3501 | 3.6278 | H5 | 1.4838 | 3.1685 | 3.1685 | 2.3990 | | 3.6771 | 3.6771 | 4.3501 | 3.6278 | 3.6278 | 4.3501 | H6 | 3.2069 | 1.4808 | 5.1015 | 3.6771 | 3.6771 | | 6.3034 | 2.4081 | 2.4081 | 5.4157 | 5.4157 | H7 | 3.2069 | 5.1015 | 1.4808 | 3.6771 | 3.6771 | 6.3034 | | 5.4157 | 5.4157 | 2.4081 | 2.4081 | H8 | 3.1516 | 1.4824 | 4.0388 | 3.6278 | 4.3501 | 2.4081 | 5.4157 | | 2.4019 | 4.4390 | 3.7331 | H9 | 3.1516 | 1.4824 | 4.0388 | 4.3501 | 3.6278 | 2.4081 | 5.4157 | 2.4019 | | 3.7331 | 4.4390 | H10 | 3.1516 | 4.0388 | 1.4824 | 4.3501 | 3.6278 | 5.4157 | 2.4081 | 4.4390 | 3.7331 | | 2.4019 | H11 | 3.1516 | 4.0388 | 1.4824 | 3.6278 | 4.3501 | 5.4157 | 2.4081 | 3.7331 | 4.4390 | 2.4019 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
112.494 |
|
S1 |
S2 |
H8 |
109.304 |
| S1 |
S2 |
H9 |
109.304 |
|
S1 |
S3 |
H7 |
112.494 |
| S1 |
S3 |
H10 |
109.304 |
|
S1 |
S3 |
H11 |
109.304 |
| S2 |
S1 |
S3 |
108.192 |
|
S2 |
S1 |
H4 |
110.193 |
| S2 |
S1 |
H5 |
110.193 |
|
S3 |
S1 |
H4 |
110.193 |
| S3 |
S1 |
H5 |
110.193 |
|
H4 |
S1 |
H5 |
107.883 |
| H6 |
S2 |
H8 |
108.715 |
|
H6 |
S2 |
H9 |
108.715 |
| H7 |
S3 |
H10 |
108.715 |
|
H7 |
S3 |
H11 |
108.715 |
| H8 |
S2 |
H9 |
108.215 |
|
H10 |
S3 |
H11 |
108.215 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability