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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
B97D3/6-311+G(3df,2p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.9144 |
|
0.9144 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9303 |
-0.4281 |
|
-0.4281 |
0.0000 |
1.9303 |
| Si3 |
0.0000 |
-1.9303 |
-0.4281 |
|
-0.4281 |
0.0000 |
-1.9303 |
| H4 |
1.2082 |
0.0000 |
1.7924 |
|
1.7924 |
1.2082 |
0.0000 |
| H5 |
-1.2082 |
0.0000 |
1.7924 |
|
1.7924 |
-1.2082 |
0.0000 |
| H6 |
0.0000 |
3.1703 |
0.3994 |
|
0.3994 |
0.0000 |
3.1703 |
| H7 |
0.0000 |
-3.1703 |
0.3994 |
|
0.3994 |
0.0000 |
-3.1703 |
| H8 |
1.2094 |
1.9376 |
-1.2996 |
|
-1.2996 |
1.2094 |
1.9376 |
| H9 |
-1.2094 |
1.9376 |
-1.2996 |
|
-1.2996 |
-1.2094 |
1.9376 |
| H10 |
-1.2094 |
-1.9376 |
-1.2996 |
|
-1.2996 |
-1.2094 |
-1.9376 |
| H11 |
1.2094 |
-1.9376 |
-1.2996 |
|
-1.2996 |
1.2094 |
-1.9376 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3513 |
2.3513 |
1.4935 |
1.4935 |
3.2118 |
3.2118 |
3.1810 |
3.1810 |
3.1810 |
3.1810 |
| Si2 |
2.3513 |
| 3.8606 |
3.1806 |
3.1806 |
1.4907 |
5.1673 |
1.4907 |
1.4907 |
4.1452 |
4.1452 |
| Si3 |
2.3513 |
3.8606 |
| 3.1806 |
3.1806 |
5.1673 |
1.4907 |
4.1452 |
4.1452 |
1.4907 |
1.4907 |
| H4 |
1.4935 |
3.1806 |
3.1806 |
| 2.4164 |
3.6675 |
3.6675 |
3.6489 |
4.3771 |
4.3771 |
3.6489 |
| H5 |
1.4935 |
3.1806 |
3.1806 |
2.4164 |
| 3.6675 |
3.6675 |
4.3771 |
3.6489 |
3.6489 |
4.3771 |
| H6 |
3.2118 |
1.4907 |
5.1673 |
3.6675 |
3.6675 |
| 6.3405 |
2.4225 |
2.4225 |
5.5172 |
5.5172 |
| H7 |
3.2118 |
5.1673 |
1.4907 |
3.6675 |
3.6675 |
6.3405 |
| 5.5172 |
5.5172 |
2.4225 |
2.4225 |
| H8 |
3.1810 |
1.4907 |
4.1452 |
3.6489 |
4.3771 |
2.4225 |
5.5172 |
| 2.4189 |
4.5682 |
3.8752 |
| H9 |
3.1810 |
1.4907 |
4.1452 |
4.3771 |
3.6489 |
2.4225 |
5.5172 |
2.4189 |
| 3.8752 |
4.5682 |
| H10 |
3.1810 |
4.1452 |
1.4907 |
4.3771 |
3.6489 |
5.5172 |
2.4225 |
4.5682 |
3.8752 |
| 2.4189 |
| H11 |
3.1810 |
4.1452 |
1.4907 |
3.6489 |
4.3771 |
5.5172 |
2.4225 |
3.8752 |
4.5682 |
2.4189 |
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Maximum atom distance is 6.3405Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
110.364 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
111.465 |
|
S1 |
S2 |
H8 |
109.743 |
|
S1 |
S2 |
H9 |
109.743 |
|
S1 |
S3 |
H7 |
111.465 |
|
S1 |
S3 |
H10 |
109.743 |
|
S1 |
S3 |
H11 |
109.743 |
|
S2 |
S1 |
H4 |
109.612 |
|
S2 |
S1 |
H5 |
109.612 |
|
S3 |
S1 |
H4 |
109.612 |
|
S3 |
S1 |
H5 |
109.612 |
|
H4 |
S1 |
H5 |
107.990 |
|
H6 |
S2 |
H8 |
108.689 |
|
H6 |
S2 |
H9 |
108.689 |
|
H7 |
S3 |
H10 |
108.689 |
|
H7 |
S3 |
H11 |
108.689 |
|
H8 |
S2 |
H9 |
108.449 |
|
H10 |
S3 |
H11 |
108.449 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.