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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
MP2=FULL/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8937 |
|
0.8937 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9360 |
-0.4200 |
|
-0.4200 |
0.0000 |
1.9360 |
| Si3 |
0.0000 |
-1.9360 |
-0.4200 |
|
-0.4200 |
0.0000 |
-1.9360 |
| H4 |
1.1977 |
0.0000 |
1.7634 |
|
1.7634 |
1.1977 |
0.0000 |
| H5 |
-1.1977 |
0.0000 |
1.7634 |
|
1.7634 |
-1.1977 |
0.0000 |
| H6 |
0.0000 |
3.1468 |
0.4257 |
|
0.4257 |
0.0000 |
3.1468 |
| H7 |
0.0000 |
-3.1468 |
0.4257 |
|
0.4257 |
0.0000 |
-3.1468 |
| H8 |
1.1994 |
1.9576 |
-1.2823 |
|
-1.2823 |
1.1994 |
1.9576 |
| H9 |
-1.1994 |
1.9576 |
-1.2823 |
|
-1.2823 |
-1.1994 |
1.9576 |
| H10 |
-1.1994 |
-1.9576 |
-1.2823 |
|
-1.2823 |
-1.1994 |
-1.9576 |
| H11 |
1.1994 |
-1.9576 |
-1.2823 |
|
-1.2823 |
1.1994 |
-1.9576 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3397 |
2.3397 |
1.4802 |
1.4802 |
3.1814 |
3.1814 |
3.1632 |
3.1632 |
3.1632 |
3.1632 |
| Si2 |
2.3397 |
| 3.8721 |
3.1544 |
3.1544 |
1.4769 |
5.1527 |
1.4774 |
1.4774 |
4.1644 |
4.1644 |
| Si3 |
2.3397 |
3.8721 |
| 3.1544 |
3.1544 |
5.1527 |
1.4769 |
4.1644 |
4.1644 |
1.4774 |
1.4774 |
| H4 |
1.4802 |
3.1544 |
3.1544 |
| 2.3955 |
3.6230 |
3.6230 |
3.6206 |
4.3422 |
4.3422 |
3.6206 |
| H5 |
1.4802 |
3.1544 |
3.1544 |
2.3955 |
| 3.6230 |
3.6230 |
4.3422 |
3.6206 |
3.6206 |
4.3422 |
| H6 |
3.1814 |
1.4769 |
5.1527 |
3.6230 |
3.6230 |
| 6.2935 |
2.4022 |
2.4022 |
5.5145 |
5.5145 |
| H7 |
3.1814 |
5.1527 |
1.4769 |
3.6230 |
3.6230 |
6.2935 |
| 5.5145 |
5.5145 |
2.4022 |
2.4022 |
| H8 |
3.1632 |
1.4774 |
4.1644 |
3.6206 |
4.3422 |
2.4022 |
5.5145 |
| 2.3989 |
4.5916 |
3.9151 |
| H9 |
3.1632 |
1.4774 |
4.1644 |
4.3422 |
3.6206 |
2.4022 |
5.5145 |
2.3989 |
| 3.9151 |
4.5916 |
| H10 |
3.1632 |
4.1644 |
1.4774 |
4.3422 |
3.6206 |
5.5145 |
2.4022 |
4.5916 |
3.9151 |
| 2.3989 |
| H11 |
3.1632 |
4.1644 |
1.4774 |
3.6206 |
4.3422 |
5.5145 |
2.4022 |
3.9151 |
4.5916 |
2.3989 |
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Maximum atom distance is 6.2935Å
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 |
110.906 |
|
S1 |
S2 |
H8 |
109.864 |
|
S1 |
S2 |
H9 |
109.864 |
|
S1 |
S3 |
H7 |
110.906 |
|
S1 |
S3 |
H10 |
109.864 |
|
S1 |
S3 |
H11 |
109.864 |
|
S2 |
S1 |
H4 |
109.263 |
|
S2 |
S1 |
H5 |
109.263 |
|
S3 |
S1 |
H4 |
109.263 |
|
S3 |
S1 |
H5 |
109.263 |
|
H4 |
S1 |
H5 |
108.032 |
|
H6 |
S2 |
H8 |
108.802 |
|
H6 |
S2 |
H9 |
108.802 |
|
H7 |
S3 |
H10 |
108.802 |
|
H7 |
S3 |
H11 |
108.802 |
|
H8 |
S2 |
H9 |
108.556 |
|
H10 |
S3 |
H11 |
108.556 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.