All results from a given calculation for Si3H8 (trisilane)
using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pV(T+d)Z
| hartrees |
Energy at 0K | -872.299730 |
Energy at 298.15K | |
HF Energy | -871.489280 |
Nuclear repulsion energy | 194.000695 |
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)=FULL/cc-pV(T+d)Z
Geometric Data calculated at CCSD(T)=FULL/cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.913 |
Si2 |
0.000 |
1.907 |
-0.427 |
Si3 |
0.000 |
-1.907 |
-0.427 |
H4 |
1.200 |
0.000 |
1.783 |
H5 |
-1.200 |
0.000 |
1.783 |
H6 |
0.000 |
3.141 |
0.387 |
H7 |
0.000 |
-3.141 |
0.387 |
H8 |
1.200 |
1.909 |
-1.292 |
H9 |
-1.200 |
1.909 |
-1.292 |
H10 |
-1.200 |
-1.909 |
-1.292 |
H11 |
1.200 |
-1.909 |
-1.292 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3311 | 2.3311 | 1.4816 | 1.4816 | 3.1846 | 3.1846 | 3.1537 | 3.1537 | 3.1537 | 3.1537 |
Si2 | 2.3311 | | 3.8142 | 3.1560 | 3.1560 | 1.4783 | 5.1132 | 1.4788 | 1.4788 | 4.0925 | 4.0925 | Si3 | 2.3311 | 3.8142 | | 3.1560 | 3.1560 | 5.1132 | 1.4783 | 4.0925 | 4.0925 | 1.4788 | 1.4788 | H4 | 1.4816 | 3.1560 | 3.1560 | | 2.3992 | 3.6403 | 3.6403 | 3.6190 | 4.3421 | 4.3421 | 3.6190 | H5 | 1.4816 | 3.1560 | 3.1560 | 2.3992 | | 3.6403 | 3.6403 | 4.3421 | 3.6190 | 3.6190 | 4.3421 | H6 | 3.1846 | 1.4783 | 5.1132 | 3.6403 | 3.6403 | | 6.2816 | 2.4033 | 2.4033 | 5.4550 | 5.4550 | H7 | 3.1846 | 5.1132 | 1.4783 | 3.6403 | 3.6403 | 6.2816 | | 5.4550 | 5.4550 | 2.4033 | 2.4033 | H8 | 3.1537 | 1.4788 | 4.0925 | 3.6190 | 4.3421 | 2.4033 | 5.4550 | | 2.3995 | 4.5091 | 3.8177 | H9 | 3.1537 | 1.4788 | 4.0925 | 4.3421 | 3.6190 | 2.4033 | 5.4550 | 2.3995 | | 3.8177 | 4.5091 | H10 | 3.1537 | 4.0925 | 1.4788 | 4.3421 | 3.6190 | 5.4550 | 2.4033 | 4.5091 | 3.8177 | | 2.3995 | H11 | 3.1537 | 4.0925 | 1.4788 | 3.6190 | 4.3421 | 5.4550 | 2.4033 | 3.8177 | 4.5091 | 2.3995 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.466 |
|
S1 |
S2 |
H8 |
109.706 |
S1 |
S2 |
H9 |
109.706 |
|
S1 |
S3 |
H7 |
111.466 |
S1 |
S3 |
H10 |
109.706 |
|
S1 |
S3 |
H11 |
109.706 |
S2 |
S1 |
S3 |
109.789 |
|
S2 |
S1 |
H4 |
109.724 |
S2 |
S1 |
H5 |
109.724 |
|
S3 |
S1 |
H4 |
109.724 |
S3 |
S1 |
H5 |
109.724 |
|
H4 |
S1 |
H5 |
108.131 |
H6 |
S2 |
H8 |
108.728 |
|
H6 |
S2 |
H9 |
108.728 |
H7 |
S3 |
H10 |
108.728 |
|
H7 |
S3 |
H11 |
108.728 |
H8 |
S2 |
H9 |
108.445 |
|
H10 |
S3 |
H11 |
108.445 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability