All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD=FULL/aug-cc-pV(T+d)Z
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=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -872.302408 |
Energy at 298.15K | |
HF Energy | -871.490266 |
Nuclear repulsion energy | 193.955942 |
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=FULL/aug-cc-pV(T+d)Z
Geometric Data calculated at CCSD=FULL/aug-cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.907 |
Si2 |
0.000 |
1.913 |
-0.425 |
Si3 |
0.000 |
-1.913 |
-0.425 |
H4 |
1.196 |
0.000 |
1.777 |
H5 |
-1.196 |
0.000 |
1.777 |
H6 |
0.000 |
3.140 |
0.397 |
H7 |
0.000 |
-3.140 |
0.397 |
H8 |
1.199 |
1.918 |
-1.289 |
H9 |
-1.199 |
1.918 |
-1.289 |
H10 |
-1.199 |
-1.918 |
-1.289 |
H11 |
1.199 |
-1.918 |
-1.289 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3308 | 2.3308 | 1.4794 | 1.4794 | 3.1813 | 3.1813 | 3.1523 | 3.1523 | 3.1523 | 3.1523 |
Si2 | 2.3308 | | 3.8263 | 3.1527 | 3.1527 | 1.4768 | 5.1198 | 1.4777 | 1.4777 | 4.1066 | 4.1066 | Si3 | 2.3308 | 3.8263 | | 3.1527 | 3.1527 | 5.1198 | 1.4768 | 4.1066 | 4.1066 | 1.4777 | 1.4777 | H4 | 1.4794 | 3.1527 | 3.1527 | | 2.3924 | 3.6328 | 3.6328 | 3.6166 | 4.3377 | 4.3377 | 3.6166 | H5 | 1.4794 | 3.1527 | 3.1527 | 2.3924 | | 3.6328 | 3.6328 | 4.3377 | 3.6166 | 3.6166 | 4.3377 | H6 | 3.1813 | 1.4768 | 5.1198 | 3.6328 | 3.6328 | | 6.2805 | 2.4024 | 2.4024 | 5.4651 | 5.4651 | H7 | 3.1813 | 5.1198 | 1.4768 | 3.6328 | 3.6328 | 6.2805 | | 5.4651 | 5.4651 | 2.4024 | 2.4024 | H8 | 3.1523 | 1.4777 | 4.1066 | 3.6166 | 4.3377 | 2.4024 | 5.4651 | | 2.3975 | 4.5242 | 3.8367 | H9 | 3.1523 | 1.4777 | 4.1066 | 4.3377 | 3.6166 | 2.4024 | 5.4651 | 2.3975 | | 3.8367 | 4.5242 | H10 | 3.1523 | 4.1066 | 1.4777 | 4.3377 | 3.6166 | 5.4651 | 2.4024 | 4.5242 | 3.8367 | | 2.3975 | H11 | 3.1523 | 4.1066 | 1.4777 | 3.6166 | 4.3377 | 5.4651 | 2.4024 | 3.8367 | 4.5242 | 2.3975 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.358 |
|
S1 |
S2 |
H8 |
109.687 |
S1 |
S2 |
H9 |
109.687 |
|
S1 |
S3 |
H7 |
111.358 |
S1 |
S3 |
H10 |
109.687 |
|
S1 |
S3 |
H11 |
109.687 |
S2 |
S1 |
S3 |
110.330 |
|
S2 |
S1 |
H4 |
109.639 |
S2 |
S1 |
H5 |
109.639 |
|
S3 |
S1 |
H4 |
109.639 |
S3 |
S1 |
H5 |
109.639 |
|
H4 |
S1 |
H5 |
107.914 |
H6 |
S2 |
H8 |
108.810 |
|
H6 |
S2 |
H9 |
108.810 |
H7 |
S3 |
H10 |
108.810 |
|
H7 |
S3 |
H11 |
108.810 |
H8 |
S2 |
H9 |
108.432 |
|
H10 |
S3 |
H11 |
108.432 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability