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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for Si3H8 (trisilane)
1A1 C2V
1910171554
InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3 INChIKey=VEDJZFSRVVQBIL-UHFFFAOYSA-N
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8879 |
|
0.8879 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9455 |
-0.4177 |
|
-0.4177 |
0.0000 |
1.9455 |
| Si3 |
0.0000 |
-1.9455 |
-0.4177 |
|
-0.4177 |
0.0000 |
-1.9455 |
| H4 |
1.2025 |
0.0000 |
1.7687 |
|
1.7687 |
1.2025 |
0.0000 |
| H5 |
-1.2025 |
0.0000 |
1.7687 |
|
1.7687 |
-1.2025 |
0.0000 |
| H6 |
0.0000 |
3.1598 |
0.4404 |
|
0.4404 |
0.0000 |
3.1598 |
| H7 |
0.0000 |
-3.1598 |
0.4404 |
|
0.4404 |
0.0000 |
-3.1598 |
| H8 |
1.2059 |
1.9790 |
-1.2881 |
|
-1.2881 |
1.2059 |
1.9790 |
| H9 |
-1.2059 |
1.9790 |
-1.2881 |
|
-1.2881 |
-1.2059 |
1.9790 |
| H10 |
-1.2059 |
-1.9790 |
-1.2881 |
|
-1.2881 |
-1.2059 |
-1.9790 |
| H11 |
1.2059 |
-1.9790 |
-1.2881 |
|
-1.2881 |
1.2059 |
-1.9790 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3430 |
2.3430 |
1.4906 |
1.4906 |
3.1914 |
3.1914 |
3.1789 |
3.1789 |
3.1789 |
3.1789 |
| Si2 |
2.3430 |
| 3.8910 |
3.1640 |
3.1640 |
1.4870 |
5.1769 |
1.4876 |
1.4876 |
4.1968 |
4.1968 |
| Si3 |
2.3430 |
3.8910 |
| 3.1640 |
3.1640 |
5.1769 |
1.4870 |
4.1968 |
4.1968 |
1.4876 |
1.4876 |
| H4 |
1.4906 |
3.1640 |
3.1640 |
| 2.4049 |
3.6325 |
3.6325 |
3.6415 |
4.3658 |
4.3658 |
3.6415 |
| H5 |
1.4906 |
3.1640 |
3.1640 |
2.4049 |
| 3.6325 |
3.6325 |
4.3658 |
3.6415 |
3.6415 |
4.3658 |
| H6 |
3.1914 |
1.4870 |
5.1769 |
3.6325 |
3.6325 |
| 6.3197 |
2.4158 |
2.4158 |
5.5543 |
5.5543 |
| H7 |
3.1914 |
5.1769 |
1.4870 |
3.6325 |
3.6325 |
6.3197 |
| 5.5543 |
5.5543 |
2.4158 |
2.4158 |
| H8 |
3.1789 |
1.4876 |
4.1968 |
3.6415 |
4.3658 |
2.4158 |
5.5543 |
| 2.4118 |
4.6350 |
3.9581 |
| H9 |
3.1789 |
1.4876 |
4.1968 |
4.3658 |
3.6415 |
2.4158 |
5.5543 |
2.4118 |
| 3.9581 |
4.6350 |
| H10 |
3.1789 |
4.1968 |
1.4876 |
4.3658 |
3.6415 |
5.5543 |
2.4158 |
4.6350 |
3.9581 |
| 2.4118 |
| H11 |
3.1789 |
4.1968 |
1.4876 |
3.6415 |
4.3658 |
5.5543 |
2.4158 |
3.9581 |
4.6350 |
2.4118 |
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Maximum atom distance is 6.3197Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.270 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.888 |
|
S1 |
S2 |
H8 |
110.167 |
|
S1 |
S2 |
H9 |
110.167 |
|
S1 |
S3 |
H7 |
110.888 |
|
S1 |
S3 |
H10 |
110.167 |
|
S1 |
S3 |
H11 |
110.167 |
|
S2 |
S1 |
H4 |
109.226 |
|
S2 |
S1 |
H5 |
109.226 |
|
S3 |
S1 |
H4 |
109.226 |
|
S3 |
S1 |
H5 |
109.226 |
|
H4 |
S1 |
H5 |
107.554 |
|
H6 |
S2 |
H8 |
108.616 |
|
H6 |
S2 |
H9 |
108.616 |
|
H7 |
S3 |
H10 |
108.616 |
|
H7 |
S3 |
H11 |
108.616 |
|
H8 |
S2 |
H9 |
108.321 |
|
H10 |
S3 |
H11 |
108.321 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.