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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
MP3/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8890 |
|
0.8890 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9427 |
-0.4181 |
|
-0.4181 |
0.0000 |
1.9427 |
Si3 |
0.0000 |
-1.9427 |
-0.4181 |
|
-0.4181 |
0.0000 |
-1.9427 |
H4 |
1.2055 |
0.0000 |
1.7718 |
|
1.7718 |
1.2055 |
0.0000 |
H5 |
-1.2055 |
0.0000 |
1.7718 |
|
1.7718 |
-1.2055 |
0.0000 |
H6 |
0.0000 |
3.1619 |
0.4391 |
|
0.4391 |
0.0000 |
3.1619 |
H7 |
0.0000 |
-3.1619 |
0.4391 |
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0.4391 |
0.0000 |
-3.1619 |
H8 |
1.2089 |
1.9737 |
-1.2903 |
|
-1.2903 |
1.2089 |
1.9737 |
H9 |
-1.2089 |
1.9737 |
-1.2903 |
|
-1.2903 |
-1.2089 |
1.9737 |
H10 |
-1.2089 |
-1.9737 |
-1.2903 |
|
-1.2903 |
-1.2089 |
-1.9737 |
H11 |
1.2089 |
-1.9737 |
-1.2903 |
|
-1.2903 |
1.2089 |
-1.9737 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3415 |
2.3415 |
1.4942 |
1.4942 |
3.1938 |
3.1938 |
3.1790 |
3.1790 |
3.1790 |
3.1790 |
Si2 |
2.3415 |
| 3.8853 |
3.1659 |
3.1659 |
1.4904 |
5.1761 |
1.4910 |
1.4910 |
4.1905 |
4.1905 |
Si3 |
2.3415 |
3.8853 |
| 3.1659 |
3.1659 |
5.1761 |
1.4904 |
4.1905 |
4.1905 |
1.4910 |
1.4910 |
H4 |
1.4942 |
3.1659 |
3.1659 |
| 2.4111 |
3.6369 |
3.6369 |
3.6430 |
4.3705 |
4.3705 |
3.6430 |
H5 |
1.4942 |
3.1659 |
3.1659 |
2.4111 |
| 3.6369 |
3.6369 |
4.3705 |
3.6430 |
3.6430 |
4.3705 |
H6 |
3.1938 |
1.4904 |
5.1761 |
3.6369 |
3.6369 |
| 6.3238 |
2.4216 |
2.4216 |
5.5522 |
5.5522 |
H7 |
3.1938 |
5.1761 |
1.4904 |
3.6369 |
3.6369 |
6.3238 |
| 5.5522 |
5.5522 |
2.4216 |
2.4216 |
H8 |
3.1790 |
1.4910 |
4.1905 |
3.6430 |
4.3705 |
2.4216 |
5.5522 |
| 2.4178 |
4.6290 |
3.9474 |
H9 |
3.1790 |
1.4910 |
4.1905 |
4.3705 |
3.6430 |
2.4216 |
5.5522 |
2.4178 |
| 3.9474 |
4.6290 |
H10 |
3.1790 |
4.1905 |
1.4910 |
4.3705 |
3.6430 |
5.5522 |
2.4216 |
4.6290 |
3.9474 |
| 2.4178 |
H11 |
3.1790 |
4.1905 |
1.4910 |
3.6430 |
4.3705 |
5.5522 |
2.4216 |
3.9474 |
4.6290 |
2.4178 |
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Maximum atom distance is 6.3238Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.132 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.956 |
|
S1 |
S2 |
H8 |
110.110 |
S1 |
S2 |
H9 |
110.110 |
|
S1 |
S3 |
H7 |
110.956 |
S1 |
S3 |
H10 |
110.110 |
|
S1 |
S3 |
H11 |
110.110 |
S2 |
S1 |
H4 |
109.257 |
|
S2 |
S1 |
H5 |
109.257 |
S3 |
S1 |
H4 |
109.257 |
|
S3 |
S1 |
H5 |
109.257 |
H4 |
S1 |
H5 |
107.573 |
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H6 |
S2 |
H8 |
108.628 |
H6 |
S2 |
H9 |
108.628 |
|
H7 |
S3 |
H10 |
108.628 |
H7 |
S3 |
H11 |
108.628 |
|
H8 |
S2 |
H9 |
108.345 |
H10 |
S3 |
H11 |
108.345 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.