All results from a given calculation for Si3H8 (trisilane)
using model chemistry: QCISD(T)=FULL/Def2TZVPP
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)=FULL/Def2TZVPP
| | hartrees |
| Energy at 0K | -872.404344 |
| Energy at 298.15K | |
| HF Energy | -871.473819 |
| Nuclear repulsion energy | 193.249491 |
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)=FULL/Def2TZVPP
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.907 |
| Si2 |
0.000 |
1.923 |
-0.425 |
| Si3 |
0.000 |
-1.923 |
-0.425 |
| H4 |
1.200 |
0.000 |
1.779 |
| H5 |
-1.200 |
0.000 |
1.779 |
| H6 |
0.000 |
3.150 |
0.402 |
| H7 |
0.000 |
-3.150 |
0.402 |
| H8 |
1.201 |
1.934 |
-1.290 |
| H9 |
-1.201 |
1.934 |
-1.290 |
| H10 |
-1.201 |
-1.934 |
-1.290 |
| H11 |
1.201 |
-1.934 |
-1.290 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3399 | 2.3399 | 1.4830 | 1.4830 | 3.1901 | 3.1901 | 3.1644 | 3.1644 | 3.1644 | 3.1644 |
Si2 | 2.3399 | | 3.8466 | 3.1619 | 3.1619 | 1.4795 | 5.1402 | 1.4801 | 1.4801 | 4.1315 | 4.1315 | Si3 | 2.3399 | 3.8466 | | 3.1619 | 3.1619 | 5.1402 | 1.4795 | 4.1315 | 4.1315 | 1.4801 | 1.4801 | H4 | 1.4830 | 3.1619 | 3.1619 | | 2.3995 | 3.6411 | 3.6411 | 3.6281 | 4.3504 | 4.3504 | 3.6281 | H5 | 1.4830 | 3.1619 | 3.1619 | 2.3995 | | 3.6411 | 3.6411 | 4.3504 | 3.6281 | 3.6281 | 4.3504 | H6 | 3.1901 | 1.4795 | 5.1402 | 3.6411 | 3.6411 | | 6.2997 | 2.4052 | 2.4052 | 5.4911 | 5.4911 | H7 | 3.1901 | 5.1402 | 1.4795 | 3.6411 | 3.6411 | 6.2997 | | 5.4911 | 5.4911 | 2.4052 | 2.4052 | H8 | 3.1644 | 1.4801 | 4.1315 | 3.6281 | 4.3504 | 2.4052 | 5.4911 | | 2.4016 | 4.5529 | 3.8680 | H9 | 3.1644 | 1.4801 | 4.1315 | 4.3504 | 3.6281 | 2.4052 | 5.4911 | 2.4016 | | 3.8680 | 4.5529 | H10 | 3.1644 | 4.1315 | 1.4801 | 4.3504 | 3.6281 | 5.4911 | 2.4052 | 4.5529 | 3.8680 | | 2.4016 | H11 | 3.1644 | 4.1315 | 1.4801 | 3.6281 | 4.3504 | 5.4911 | 2.4052 | 3.8680 | 4.5529 | 2.4016 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.282 |
|
S1 |
S2 |
H8 |
109.809 |
| S1 |
S2 |
H9 |
109.809 |
|
S1 |
S3 |
H7 |
111.282 |
| S1 |
S3 |
H10 |
109.809 |
|
S1 |
S3 |
H11 |
109.809 |
| S2 |
S1 |
S3 |
110.564 |
|
S2 |
S1 |
H4 |
109.559 |
| S2 |
S1 |
H5 |
109.559 |
|
S3 |
S1 |
H4 |
109.559 |
| S3 |
S1 |
H5 |
109.559 |
|
H4 |
S1 |
H5 |
107.995 |
| H6 |
S2 |
H8 |
108.718 |
|
H6 |
S2 |
H9 |
108.718 |
| H7 |
S3 |
H10 |
108.718 |
|
H7 |
S3 |
H11 |
108.718 |
| H8 |
S2 |
H9 |
108.445 |
|
H10 |
S3 |
H11 |
108.445 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability