All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD(T)/daug-cc-pVDZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)/daug-cc-pVDZ
| | hartrees |
| Energy at 0K | -871.855766 |
| Energy at 298.15K | |
| HF Energy | -871.440293 |
| Nuclear repulsion energy | 190.971546 |
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 CCSD(T)/daug-cc-pVDZ
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.923 |
| Si2 |
0.000 |
1.944 |
-0.432 |
| Si3 |
0.000 |
-1.944 |
-0.432 |
| H4 |
1.215 |
0.000 |
1.802 |
| H5 |
-1.215 |
0.000 |
1.802 |
| H6 |
0.000 |
3.186 |
0.402 |
| H7 |
0.000 |
-3.186 |
0.402 |
| H8 |
1.215 |
1.949 |
-1.307 |
| H9 |
-1.215 |
1.949 |
-1.307 |
| H10 |
-1.215 |
-1.949 |
-1.307 |
| H11 |
1.215 |
-1.949 |
-1.307 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 | | 2.3698 | 2.3698 | 1.4995 | 1.4995 | 3.2287 | 3.2287 | 3.2012 | 3.2012 | 3.2012 | 3.2012 |
Si2 | 2.3698 | | 3.8878 | 3.2011 | 3.2011 | 1.4963 | 5.1975 | 1.4971 | 1.4971 | 4.1710 | 4.1710 | Si3 | 2.3698 | 3.8878 | | 3.2011 | 3.2011 | 5.1975 | 1.4963 | 4.1710 | 4.1710 | 1.4971 | 1.4971 | H4 | 1.4995 | 3.2011 | 3.2011 | | 2.4299 | 3.6864 | 3.6864 | 3.6691 | 4.4010 | 4.4010 | 3.6691 | H5 | 1.4995 | 3.2011 | 3.2011 | 2.4299 | | 3.6864 | 3.6864 | 4.4010 | 3.6691 | 3.6691 | 4.4010 | H6 | 3.2287 | 1.4963 | 5.1975 | 3.6864 | 3.6864 | | 6.3725 | 2.4341 | 2.4341 | 5.5468 | 5.5468 | H7 | 3.2287 | 5.1975 | 1.4963 | 3.6864 | 3.6864 | 6.3725 | | 5.5468 | 5.5468 | 2.4341 | 2.4341 | H8 | 3.2012 | 1.4971 | 4.1710 | 3.6691 | 4.4010 | 2.4341 | 5.5468 | | 2.4305 | 4.5940 | 3.8984 | H9 | 3.2012 | 1.4971 | 4.1710 | 4.4010 | 3.6691 | 2.4341 | 5.5468 | 2.4305 | | 3.8984 | 4.5940 | H10 | 3.2012 | 4.1710 | 1.4971 | 4.4010 | 3.6691 | 5.5468 | 2.4341 | 4.5940 | 3.8984 | | 2.4305 | H11 | 3.2012 | 4.1710 | 1.4971 | 3.6691 | 4.4010 | 5.5468 | 2.4341 | 3.8984 | 4.5940 | 2.4305 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
H6 |
111.244 |
|
S1 |
S2 |
H8 |
109.689 |
| S1 |
S2 |
H9 |
109.689 |
|
S1 |
S3 |
H7 |
111.244 |
| S1 |
S3 |
H10 |
109.689 |
|
S1 |
S3 |
H11 |
109.689 |
| S2 |
S1 |
S3 |
110.227 |
|
S2 |
S1 |
H4 |
109.586 |
| S2 |
S1 |
H5 |
109.586 |
|
S3 |
S1 |
H4 |
109.586 |
| S3 |
S1 |
H5 |
109.586 |
|
H4 |
S1 |
H5 |
108.237 |
| H6 |
S2 |
H8 |
108.814 |
|
H6 |
S2 |
H9 |
108.814 |
| H7 |
S3 |
H10 |
108.814 |
|
H7 |
S3 |
H11 |
108.814 |
| H8 |
S2 |
H9 |
108.539 |
|
H10 |
S3 |
H11 |
108.539 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability