All results from a given calculation for Si3H8 (trisilane)
using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -871.947942 |
| Energy at 298.15K | |
| HF Energy | -871.483341 |
| Nuclear repulsion energy | 192.307354 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.912 |
| Si2 |
0.000 |
1.934 |
-0.427 |
| Si3 |
0.000 |
-1.934 |
-0.427 |
| H4 |
1.204 |
0.000 |
1.787 |
| H5 |
-1.204 |
0.000 |
1.787 |
| H6 |
0.000 |
3.164 |
0.404 |
| H7 |
0.000 |
-3.164 |
0.404 |
| H8 |
1.206 |
1.945 |
-1.296 |
| H9 |
-1.206 |
1.945 |
-1.296 |
| H10 |
-1.206 |
-1.945 |
-1.296 |
| H11 |
1.206 |
-1.945 |
-1.296 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3523 | 2.3523 | 1.4883 | 1.4883 | 3.2050 | 3.2050 | 3.1794 | 3.1794 | 3.1794 | 3.1794 |
Si2 | 2.3523 | | 3.8676 | 3.1770 | 3.1770 | 1.4849 | 5.1655 | 1.4857 | 1.4857 | 4.1534 | 4.1534 | Si3 | 2.3523 | 3.8676 | | 3.1770 | 3.1770 | 5.1655 | 1.4849 | 4.1534 | 4.1534 | 1.4857 | 1.4857 | H4 | 1.4883 | 3.1770 | 3.1770 | | 2.4072 | 3.6575 | 3.6575 | 3.6451 | 4.3693 | 4.3693 | 3.6451 | H5 | 1.4883 | 3.1770 | 3.1770 | 2.4072 | | 3.6575 | 3.6575 | 4.3693 | 3.6451 | 3.6451 | 4.3693 | H6 | 3.2050 | 1.4849 | 5.1655 | 3.6575 | 3.6575 | | 6.3289 | 2.4141 | 2.4141 | 5.5176 | 5.5176 | H7 | 3.2050 | 5.1655 | 1.4849 | 3.6575 | 3.6575 | 6.3289 | | 5.5176 | 5.5176 | 2.4141 | 2.4141 | H8 | 3.1794 | 1.4857 | 4.1534 | 3.6451 | 4.3693 | 2.4141 | 5.5176 | | 2.4112 | 4.5763 | 3.8896 | H9 | 3.1794 | 1.4857 | 4.1534 | 4.3693 | 3.6451 | 2.4141 | 5.5176 | 2.4112 | | 3.8896 | 4.5763 | H10 | 3.1794 | 4.1534 | 1.4857 | 4.3693 | 3.6451 | 5.5176 | 2.4141 | 4.5763 | 3.8896 | | 2.4112 | H11 | 3.1794 | 4.1534 | 1.4857 | 3.6451 | 4.3693 | 5.5176 | 2.4141 | 3.8896 | 4.5763 | 2.4112 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.265 |
|
S1 |
S2 |
H8 |
109.804 |
| S1 |
S2 |
H9 |
109.804 |
|
S1 |
S3 |
H7 |
111.265 |
| S1 |
S3 |
H10 |
109.804 |
|
S1 |
S3 |
H11 |
109.804 |
| S2 |
S1 |
S3 |
110.587 |
|
S2 |
S1 |
H4 |
109.568 |
| S2 |
S1 |
H5 |
109.568 |
|
S3 |
S1 |
H4 |
109.568 |
| S3 |
S1 |
H5 |
109.568 |
|
H4 |
S1 |
H5 |
107.939 |
| H6 |
S2 |
H8 |
108.715 |
|
H6 |
S2 |
H9 |
108.715 |
| H7 |
S3 |
H10 |
108.715 |
|
H7 |
S3 |
H11 |
108.715 |
| H8 |
S2 |
H9 |
108.481 |
|
H10 |
S3 |
H11 |
108.481 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability