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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
B1B95/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8807 |
|
0.8807 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9398 |
-0.4147 |
|
-0.4147 |
0.0000 |
1.9398 |
| Si3 |
0.0000 |
-1.9398 |
-0.4147 |
|
-0.4147 |
0.0000 |
-1.9398 |
| H4 |
1.1987 |
0.0000 |
1.7642 |
|
1.7642 |
1.1987 |
0.0000 |
| H5 |
-1.1987 |
0.0000 |
1.7642 |
|
1.7642 |
-1.1987 |
0.0000 |
| H6 |
0.0000 |
3.1515 |
0.4459 |
|
0.4459 |
0.0000 |
3.1515 |
| H7 |
0.0000 |
-3.1515 |
0.4459 |
|
0.4459 |
0.0000 |
-3.1515 |
| H8 |
1.2041 |
1.9819 |
-1.2848 |
|
-1.2848 |
1.2041 |
1.9819 |
| H9 |
-1.2041 |
1.9819 |
-1.2848 |
|
-1.2848 |
-1.2041 |
1.9819 |
| H10 |
-1.2041 |
-1.9819 |
-1.2848 |
|
-1.2848 |
-1.2041 |
-1.9819 |
| H11 |
1.2041 |
-1.9819 |
-1.2848 |
|
-1.2848 |
1.2041 |
-1.9819 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3325 |
2.3325 |
1.4891 |
1.4891 |
3.1813 |
3.1813 |
3.1729 |
3.1729 |
3.1729 |
3.1729 |
| Si2 |
2.3325 |
| 3.8796 |
3.1539 |
3.1539 |
1.4862 |
5.1635 |
1.4862 |
1.4862 |
4.1937 |
4.1937 |
| Si3 |
2.3325 |
3.8796 |
| 3.1539 |
3.1539 |
5.1635 |
1.4862 |
4.1937 |
4.1937 |
1.4862 |
1.4862 |
| H4 |
1.4891 |
3.1539 |
3.1539 |
| 2.3975 |
3.6203 |
3.6203 |
3.6365 |
4.3586 |
4.3586 |
3.6365 |
| H5 |
1.4891 |
3.1539 |
3.1539 |
2.3975 |
| 3.6203 |
3.6203 |
4.3586 |
3.6365 |
3.6365 |
4.3586 |
| H6 |
3.1813 |
1.4862 |
5.1635 |
3.6203 |
3.6203 |
| 6.3030 |
2.4110 |
2.4110 |
5.5495 |
5.5495 |
| H7 |
3.1813 |
5.1635 |
1.4862 |
3.6203 |
3.6203 |
6.3030 |
| 5.5495 |
5.5495 |
2.4110 |
2.4110 |
| H8 |
3.1729 |
1.4862 |
4.1937 |
3.6365 |
4.3586 |
2.4110 |
5.5495 |
| 2.4081 |
4.6380 |
3.9638 |
| H9 |
3.1729 |
1.4862 |
4.1937 |
4.3586 |
3.6365 |
2.4110 |
5.5495 |
2.4081 |
| 3.9638 |
4.6380 |
| H10 |
3.1729 |
4.1937 |
1.4862 |
4.3586 |
3.6365 |
5.5495 |
2.4110 |
4.6380 |
3.9638 |
| 2.4081 |
| H11 |
3.1729 |
4.1937 |
1.4862 |
3.6365 |
4.3586 |
5.5495 |
2.4110 |
3.9638 |
4.6380 |
2.4081 |
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Maximum atom distance is 6.3030Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.533 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.883 |
|
S1 |
S2 |
H8 |
110.409 |
|
S1 |
S2 |
H9 |
110.409 |
|
S1 |
S3 |
H7 |
110.883 |
|
S1 |
S3 |
H10 |
110.409 |
|
S1 |
S3 |
H11 |
110.409 |
|
S2 |
S1 |
H4 |
109.237 |
|
S2 |
S1 |
H5 |
109.237 |
|
S3 |
S1 |
H4 |
109.237 |
|
S3 |
S1 |
H5 |
109.237 |
|
H4 |
S1 |
H5 |
107.218 |
|
H6 |
S2 |
H8 |
108.417 |
|
H6 |
S2 |
H9 |
108.417 |
|
H7 |
S3 |
H10 |
108.417 |
|
H7 |
S3 |
H11 |
108.417 |
|
H8 |
S2 |
H9 |
108.226 |
|
H10 |
S3 |
H11 |
108.226 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.