All results from a given calculation for Si3H8 (trisilane)
using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -872.109645 |
Energy at 298.15K | |
HF Energy | -871.481966 |
Nuclear repulsion energy | 193.477346 |
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 MP3=FULL/cc-pVTZ
Geometric Data calculated at MP3=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.914 |
Si2 |
0.000 |
1.916 |
-0.428 |
Si3 |
0.000 |
-1.916 |
-0.428 |
H4 |
1.200 |
0.000 |
1.782 |
H5 |
-1.200 |
0.000 |
1.782 |
H6 |
0.000 |
3.147 |
0.392 |
H7 |
0.000 |
-3.147 |
0.392 |
H8 |
1.200 |
1.920 |
-1.292 |
H9 |
-1.200 |
1.920 |
-1.292 |
H10 |
-1.200 |
-1.920 |
-1.292 |
H11 |
1.200 |
-1.920 |
-1.292 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 | | 2.3389 | 2.3389 | 1.4814 | 1.4814 | 3.1900 | 3.1900 | 3.1607 | 3.1607 | 3.1607 | 3.1607 |
Si2 | 2.3389 | | 3.8324 | 3.1615 | 3.1615 | 1.4785 | 5.1290 | 1.4790 | 1.4790 | 4.1114 | 4.1114 | Si3 | 2.3389 | 3.8324 | | 3.1615 | 3.1615 | 5.1290 | 1.4785 | 4.1114 | 4.1114 | 1.4790 | 1.4790 | H4 | 1.4814 | 3.1615 | 3.1615 | | 2.4001 | 3.6438 | 3.6438 | 3.6242 | 4.3470 | 4.3470 | 3.6242 | H5 | 1.4814 | 3.1615 | 3.1615 | 2.4001 | | 3.6438 | 3.6438 | 4.3470 | 3.6242 | 3.6242 | 4.3470 | H6 | 3.1900 | 1.4785 | 5.1290 | 3.6438 | 3.6438 | | 6.2939 | 2.4041 | 2.4041 | 5.4725 | 5.4725 | H7 | 3.1900 | 5.1290 | 1.4785 | 3.6438 | 3.6438 | 6.2939 | | 5.4725 | 5.4725 | 2.4041 | 2.4041 | H8 | 3.1607 | 1.4790 | 4.1114 | 3.6242 | 4.3470 | 2.4041 | 5.4725 | | 2.4006 | 4.5285 | 3.8399 | H9 | 3.1607 | 1.4790 | 4.1114 | 4.3470 | 3.6242 | 2.4041 | 5.4725 | 2.4006 | | 3.8399 | 4.5285 | H10 | 3.1607 | 4.1114 | 1.4790 | 4.3470 | 3.6242 | 5.4725 | 2.4041 | 4.5285 | 3.8399 | | 2.4006 | H11 | 3.1607 | 4.1114 | 1.4790 | 3.6242 | 4.3470 | 5.4725 | 2.4041 | 3.8399 | 4.5285 | 2.4006 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.363 |
|
S1 |
S2 |
H8 |
109.700 |
S1 |
S2 |
H9 |
109.700 |
|
S1 |
S3 |
H7 |
111.363 |
S1 |
S3 |
H10 |
109.700 |
|
S1 |
S3 |
H11 |
109.700 |
S2 |
S1 |
S3 |
110.021 |
|
S2 |
S1 |
H4 |
109.646 |
S2 |
S1 |
H5 |
109.646 |
|
S3 |
S1 |
H4 |
109.646 |
S3 |
S1 |
H5 |
109.646 |
|
H4 |
S1 |
H5 |
108.208 |
H6 |
S2 |
H8 |
108.761 |
|
H6 |
S2 |
H9 |
108.761 |
H7 |
S3 |
H10 |
108.761 |
|
H7 |
S3 |
H11 |
108.761 |
H8 |
S2 |
H9 |
108.498 |
|
H10 |
S3 |
H11 |
108.498 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability