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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
B3PW91/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.9298 |
|
0.9298 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9300 |
-0.4344 |
|
-0.4344 |
0.0000 |
1.9300 |
| Si3 |
0.0000 |
-1.9300 |
-0.4344 |
|
-0.4344 |
0.0000 |
-1.9300 |
| H4 |
1.2187 |
0.0000 |
1.8087 |
|
1.8087 |
1.2187 |
0.0000 |
| H5 |
-1.2187 |
0.0000 |
1.8087 |
|
1.8087 |
-1.2187 |
0.0000 |
| H6 |
0.0000 |
3.1845 |
0.3893 |
|
0.3893 |
0.0000 |
3.1845 |
| H7 |
0.0000 |
-3.1845 |
0.3893 |
|
0.3893 |
0.0000 |
-3.1845 |
| H8 |
1.2169 |
1.9246 |
-1.3124 |
|
-1.3124 |
1.2169 |
1.9246 |
| H9 |
-1.2169 |
1.9246 |
-1.3124 |
|
-1.3124 |
-1.2169 |
1.9246 |
| H10 |
-1.2169 |
-1.9246 |
-1.3124 |
|
-1.3124 |
-1.2169 |
-1.9246 |
| H11 |
1.2169 |
-1.9246 |
-1.3124 |
|
-1.3124 |
1.2169 |
-1.9246 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3635 |
2.3635 |
1.5026 |
1.5026 |
3.2301 |
3.2301 |
3.1958 |
3.1958 |
3.1958 |
3.1958 |
| Si2 |
2.3635 |
| 3.8600 |
3.2003 |
3.2003 |
1.5008 |
5.1804 |
1.5006 |
1.5006 |
4.1364 |
4.1364 |
| Si3 |
2.3635 |
3.8600 |
| 3.2003 |
3.2003 |
5.1804 |
1.5008 |
4.1364 |
4.1364 |
1.5006 |
1.5006 |
| H4 |
1.5026 |
3.2003 |
3.2003 |
| 2.4375 |
3.6934 |
3.6934 |
3.6668 |
4.4021 |
4.4021 |
3.6668 |
| H5 |
1.5026 |
3.2003 |
3.2003 |
2.4375 |
| 3.6934 |
3.6934 |
4.4021 |
3.6668 |
3.6668 |
4.4021 |
| H6 |
3.2301 |
1.5008 |
5.1804 |
3.6934 |
3.6934 |
| 6.3690 |
2.4422 |
2.4422 |
5.5209 |
5.5209 |
| H7 |
3.2301 |
5.1804 |
1.5008 |
3.6934 |
3.6934 |
6.3690 |
| 5.5209 |
5.5209 |
2.4422 |
2.4422 |
| H8 |
3.1958 |
1.5006 |
4.1364 |
3.6668 |
4.4021 |
2.4422 |
5.5209 |
| 2.4339 |
4.5542 |
3.8493 |
| H9 |
3.1958 |
1.5006 |
4.1364 |
4.4021 |
3.6668 |
2.4422 |
5.5209 |
2.4339 |
| 3.8493 |
4.5542 |
| H10 |
3.1958 |
4.1364 |
1.5006 |
4.4021 |
3.6668 |
5.5209 |
2.4422 |
4.5542 |
3.8493 |
| 2.4339 |
| H11 |
3.1958 |
4.1364 |
1.5006 |
3.6668 |
4.4021 |
5.5209 |
2.4422 |
3.8493 |
4.5542 |
2.4339 |
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Maximum atom distance is 6.3690Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
109.489 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
111.455 |
|
S1 |
S2 |
H8 |
109.562 |
|
S1 |
S2 |
H9 |
109.562 |
|
S1 |
S3 |
H7 |
111.455 |
|
S1 |
S3 |
H10 |
109.562 |
|
S1 |
S3 |
H11 |
109.562 |
|
S2 |
S1 |
H4 |
109.732 |
|
S2 |
S1 |
H5 |
109.732 |
|
S3 |
S1 |
H4 |
109.732 |
|
S3 |
S1 |
H5 |
109.732 |
|
H4 |
S1 |
H5 |
108.409 |
|
H6 |
S2 |
H8 |
108.912 |
|
H6 |
S2 |
H9 |
108.912 |
|
H7 |
S3 |
H10 |
108.912 |
|
H7 |
S3 |
H11 |
108.912 |
|
H8 |
S2 |
H9 |
108.379 |
|
H10 |
S3 |
H11 |
108.379 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.