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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/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8889 |
|
0.8889 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9369 |
-0.4179 |
|
-0.4179 |
0.0000 |
1.9369 |
Si3 |
0.0000 |
-1.9369 |
-0.4179 |
|
-0.4179 |
0.0000 |
-1.9369 |
H4 |
1.1961 |
0.0000 |
1.7587 |
|
1.7587 |
1.1961 |
0.0000 |
H5 |
-1.1961 |
0.0000 |
1.7587 |
|
1.7587 |
-1.1961 |
0.0000 |
H6 |
0.0000 |
3.1454 |
0.4280 |
|
0.4280 |
0.0000 |
3.1454 |
H7 |
0.0000 |
-3.1454 |
0.4280 |
|
0.4280 |
0.0000 |
-3.1454 |
H8 |
1.1981 |
1.9597 |
-1.2792 |
|
-1.2792 |
1.1981 |
1.9597 |
H9 |
-1.1981 |
1.9597 |
-1.2792 |
|
-1.2792 |
-1.1981 |
1.9597 |
H10 |
-1.1981 |
-1.9597 |
-1.2792 |
|
-1.2792 |
-1.1981 |
-1.9597 |
H11 |
1.1981 |
-1.9597 |
-1.2792 |
|
-1.2792 |
1.1981 |
-1.9597 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3365 |
2.3365 |
1.4789 |
1.4789 |
3.1790 |
3.1790 |
3.1586 |
3.1586 |
3.1586 |
3.1586 |
Si2 |
2.3365 |
| 3.8738 |
3.1496 |
3.1496 |
1.4751 |
5.1522 |
1.4757 |
1.4757 |
4.1666 |
4.1666 |
Si3 |
2.3365 |
3.8738 |
| 3.1496 |
3.1496 |
5.1522 |
1.4751 |
4.1666 |
4.1666 |
1.4757 |
1.4757 |
H4 |
1.4789 |
3.1496 |
3.1496 |
| 2.3922 |
3.6187 |
3.6187 |
3.6151 |
4.3360 |
4.3360 |
3.6151 |
H5 |
1.4789 |
3.1496 |
3.1496 |
2.3922 |
| 3.6187 |
3.6187 |
4.3360 |
3.6151 |
3.6151 |
4.3360 |
H6 |
3.1790 |
1.4751 |
5.1522 |
3.6187 |
3.6187 |
| 6.2908 |
2.3991 |
2.3991 |
5.5147 |
5.5147 |
H7 |
3.1790 |
5.1522 |
1.4751 |
3.6187 |
3.6187 |
6.2908 |
| 5.5147 |
5.5147 |
2.3991 |
2.3991 |
H8 |
3.1586 |
1.4757 |
4.1666 |
3.6151 |
4.3360 |
2.3991 |
5.5147 |
| 2.3961 |
4.5938 |
3.9194 |
H9 |
3.1586 |
1.4757 |
4.1666 |
4.3360 |
3.6151 |
2.3991 |
5.5147 |
2.3961 |
| 3.9194 |
4.5938 |
H10 |
3.1586 |
4.1666 |
1.4757 |
4.3360 |
3.6151 |
5.5147 |
2.3991 |
4.5938 |
3.9194 |
| 2.3961 |
H11 |
3.1586 |
4.1666 |
1.4757 |
3.6151 |
4.3360 |
5.5147 |
2.3991 |
3.9194 |
4.5938 |
2.3961 |
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Maximum atom distance is 6.2908Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.983 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.003 |
|
S1 |
S2 |
H8 |
109.831 |
S1 |
S2 |
H9 |
109.831 |
|
S1 |
S3 |
H7 |
111.003 |
S1 |
S3 |
H10 |
109.831 |
|
S1 |
S3 |
H11 |
109.831 |
S2 |
S1 |
H4 |
109.204 |
|
S2 |
S1 |
H5 |
109.204 |
S3 |
S1 |
H4 |
109.204 |
|
S3 |
S1 |
H5 |
109.204 |
H4 |
S1 |
H5 |
107.955 |
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H6 |
S2 |
H8 |
108.785 |
H6 |
S2 |
H9 |
108.785 |
|
H7 |
S3 |
H10 |
108.785 |
H7 |
S3 |
H11 |
108.785 |
|
H8 |
S2 |
H9 |
108.555 |
H10 |
S3 |
H11 |
108.555 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.