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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
B1B95/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8942 |
|
0.8942 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9375 |
-0.4205 |
|
-0.4205 |
0.0000 |
1.9375 |
Si3 |
0.0000 |
-1.9375 |
-0.4205 |
|
-0.4205 |
0.0000 |
-1.9375 |
H4 |
1.2103 |
0.0000 |
1.7760 |
|
1.7760 |
1.2103 |
0.0000 |
H5 |
-1.2103 |
0.0000 |
1.7760 |
|
1.7760 |
-1.2103 |
0.0000 |
H6 |
0.0000 |
3.1611 |
0.4381 |
|
0.4381 |
0.0000 |
3.1611 |
H7 |
0.0000 |
-3.1611 |
0.4381 |
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0.4381 |
0.0000 |
-3.1611 |
H8 |
1.2132 |
1.9650 |
-1.2931 |
|
-1.2931 |
1.2132 |
1.9650 |
H9 |
-1.2132 |
1.9650 |
-1.2931 |
|
-1.2931 |
-1.2132 |
1.9650 |
H10 |
-1.2132 |
-1.9650 |
-1.2931 |
|
-1.2931 |
-1.2132 |
-1.9650 |
H11 |
1.2132 |
-1.9650 |
-1.2931 |
|
-1.2931 |
1.2132 |
-1.9650 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3415 |
2.3415 |
1.4974 |
1.4974 |
3.1939 |
3.1939 |
3.1807 |
3.1807 |
3.1807 |
3.1807 |
Si2 |
2.3415 |
| 3.8751 |
3.1691 |
3.1691 |
1.4948 |
5.1705 |
1.4946 |
1.4946 |
4.1788 |
4.1788 |
Si3 |
2.3415 |
3.8751 |
| 3.1691 |
3.1691 |
5.1705 |
1.4948 |
4.1788 |
4.1788 |
1.4946 |
1.4946 |
H4 |
1.4974 |
3.1691 |
3.1691 |
| 2.4206 |
3.6397 |
3.6397 |
3.6442 |
4.3764 |
4.3764 |
3.6442 |
H5 |
1.4974 |
3.1691 |
3.1691 |
2.4206 |
| 3.6397 |
3.6397 |
4.3764 |
3.6442 |
3.6442 |
4.3764 |
H6 |
3.1939 |
1.4948 |
5.1705 |
3.6397 |
3.6397 |
| 6.3223 |
2.4289 |
2.4289 |
5.5449 |
5.5449 |
H7 |
3.1939 |
5.1705 |
1.4948 |
3.6397 |
3.6397 |
6.3223 |
| 5.5449 |
5.5449 |
2.4289 |
2.4289 |
H8 |
3.1807 |
1.4946 |
4.1788 |
3.6442 |
4.3764 |
2.4289 |
5.5449 |
| 2.4264 |
4.6186 |
3.9299 |
H9 |
3.1807 |
1.4946 |
4.1788 |
4.3764 |
3.6442 |
2.4289 |
5.5449 |
2.4264 |
| 3.9299 |
4.6186 |
H10 |
3.1807 |
4.1788 |
1.4946 |
4.3764 |
3.6442 |
5.5449 |
2.4289 |
4.6186 |
3.9299 |
| 2.4264 |
H11 |
3.1807 |
4.1788 |
1.4946 |
3.6442 |
4.3764 |
5.5449 |
2.4289 |
3.9299 |
4.6186 |
2.4264 |
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Maximum atom distance is 6.3223Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.682 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.784 |
|
S1 |
S2 |
H8 |
110.058 |
S1 |
S2 |
H9 |
110.058 |
|
S1 |
S3 |
H7 |
110.784 |
S1 |
S3 |
H10 |
110.058 |
|
S1 |
S3 |
H11 |
110.058 |
S2 |
S1 |
H4 |
109.307 |
|
S2 |
S1 |
H5 |
109.307 |
S3 |
S1 |
H4 |
109.307 |
|
S3 |
S1 |
H5 |
109.307 |
H4 |
S1 |
H5 |
107.849 |
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H6 |
S2 |
H8 |
108.681 |
H6 |
S2 |
H9 |
108.681 |
|
H7 |
S3 |
H10 |
108.681 |
H7 |
S3 |
H11 |
108.681 |
|
H8 |
S2 |
H9 |
108.527 |
H10 |
S3 |
H11 |
108.527 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.