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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
B2PLYP=FULLultrafine/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8999 |
|
0.8999 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9385 |
-0.4226 |
|
-0.4226 |
0.0000 |
1.9385 |
Si3 |
0.0000 |
-1.9385 |
-0.4226 |
|
-0.4226 |
0.0000 |
-1.9385 |
H4 |
1.1979 |
0.0000 |
1.7748 |
|
1.7748 |
1.1979 |
0.0000 |
H5 |
-1.1979 |
0.0000 |
1.7748 |
|
1.7748 |
-1.1979 |
0.0000 |
H6 |
0.0000 |
3.1565 |
0.4191 |
|
0.4191 |
0.0000 |
3.1565 |
H7 |
0.0000 |
-3.1565 |
0.4191 |
|
0.4191 |
0.0000 |
-3.1565 |
H8 |
1.2009 |
1.9636 |
-1.2882 |
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-1.2882 |
1.2009 |
1.9636 |
H9 |
-1.2009 |
1.9636 |
-1.2882 |
|
-1.2882 |
-1.2009 |
1.9636 |
H10 |
-1.2009 |
-1.9636 |
-1.2882 |
|
-1.2882 |
-1.2009 |
-1.9636 |
H11 |
1.2009 |
-1.9636 |
-1.2882 |
|
-1.2882 |
1.2009 |
-1.9636 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3466 |
2.3466 |
1.4834 |
1.4834 |
3.1930 |
3.1930 |
3.1758 |
3.1758 |
3.1758 |
3.1758 |
Si2 |
2.3466 |
| 3.8770 |
3.1656 |
3.1656 |
1.4806 |
5.1641 |
1.4806 |
1.4806 |
4.1735 |
4.1735 |
Si3 |
2.3466 |
3.8770 |
| 3.1656 |
3.1656 |
5.1641 |
1.4806 |
4.1735 |
4.1735 |
1.4806 |
1.4806 |
H4 |
1.4834 |
3.1656 |
3.1656 |
| 2.3958 |
3.6382 |
3.6382 |
3.6383 |
4.3580 |
4.3580 |
3.6383 |
H5 |
1.4834 |
3.1656 |
3.1656 |
2.3958 |
| 3.6382 |
3.6382 |
4.3580 |
3.6383 |
3.6383 |
4.3580 |
H6 |
3.1930 |
1.4806 |
5.1641 |
3.6382 |
3.6382 |
| 6.3131 |
2.4042 |
2.4042 |
5.5293 |
5.5293 |
H7 |
3.1930 |
5.1641 |
1.4806 |
3.6382 |
3.6382 |
6.3131 |
| 5.5293 |
5.5293 |
2.4042 |
2.4042 |
H8 |
3.1758 |
1.4806 |
4.1735 |
3.6383 |
4.3580 |
2.4042 |
5.5293 |
| 2.4019 |
4.6035 |
3.9272 |
H9 |
3.1758 |
1.4806 |
4.1735 |
4.3580 |
3.6383 |
2.4042 |
5.5293 |
2.4019 |
| 3.9272 |
4.6035 |
H10 |
3.1758 |
4.1735 |
1.4806 |
4.3580 |
3.6383 |
5.5293 |
2.4042 |
4.6035 |
3.9272 |
| 2.4019 |
H11 |
3.1758 |
4.1735 |
1.4806 |
3.6383 |
4.3580 |
5.5293 |
2.4042 |
3.9272 |
4.6035 |
2.4019 |
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Maximum atom distance is 6.3131Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.392 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.052 |
|
S1 |
S2 |
H8 |
110.090 |
S1 |
S2 |
H9 |
110.090 |
|
S1 |
S3 |
H7 |
111.052 |
S1 |
S3 |
H10 |
110.090 |
|
S1 |
S3 |
H11 |
110.090 |
S2 |
S1 |
H4 |
109.414 |
|
S2 |
S1 |
H5 |
109.414 |
S3 |
S1 |
H4 |
109.414 |
|
S3 |
S1 |
H5 |
109.414 |
H4 |
S1 |
H5 |
107.715 |
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H6 |
S2 |
H8 |
108.564 |
H6 |
S2 |
H9 |
108.564 |
|
H7 |
S3 |
H10 |
108.564 |
H7 |
S3 |
H11 |
108.564 |
|
H8 |
S2 |
H9 |
108.415 |
H10 |
S3 |
H11 |
108.415 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.