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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
CCD/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 |
0.8902 |
|
0.8902 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9422 |
-0.4188 |
|
-0.4188 |
0.0000 |
1.9422 |
Si3 |
0.0000 |
-1.9422 |
-0.4188 |
|
-0.4188 |
0.0000 |
-1.9422 |
H4 |
1.2064 |
0.0000 |
1.7699 |
|
1.7699 |
1.2064 |
0.0000 |
H5 |
-1.2064 |
0.0000 |
1.7699 |
|
1.7699 |
-1.2064 |
0.0000 |
H6 |
0.0000 |
3.1593 |
0.4401 |
|
0.4401 |
0.0000 |
3.1593 |
H7 |
0.0000 |
-3.1593 |
0.4401 |
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0.4401 |
0.0000 |
-3.1593 |
H8 |
1.2090 |
1.9726 |
-1.2895 |
|
-1.2895 |
1.2090 |
1.9726 |
H9 |
-1.2090 |
1.9726 |
-1.2895 |
|
-1.2895 |
-1.2090 |
1.9726 |
H10 |
-1.2090 |
-1.9726 |
-1.2895 |
|
-1.2895 |
-1.2090 |
-1.9726 |
H11 |
1.2090 |
-1.9726 |
-1.2895 |
|
-1.2895 |
1.2090 |
-1.9726 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3421 |
2.3421 |
1.4931 |
1.4931 |
3.1912 |
3.1912 |
3.1786 |
3.1786 |
3.1786 |
3.1786 |
Si2 |
2.3421 |
| 3.8843 |
3.1651 |
3.1651 |
1.4897 |
5.1733 |
1.4902 |
1.4902 |
4.1887 |
4.1887 |
Si3 |
2.3421 |
3.8843 |
| 3.1651 |
3.1651 |
5.1733 |
1.4897 |
4.1887 |
4.1887 |
1.4902 |
1.4902 |
H4 |
1.4931 |
3.1651 |
3.1651 |
| 2.4128 |
3.6339 |
3.6339 |
3.6402 |
4.3686 |
4.3686 |
3.6402 |
H5 |
1.4931 |
3.1651 |
3.1651 |
2.4128 |
| 3.6339 |
3.6339 |
4.3686 |
3.6402 |
3.6402 |
4.3686 |
H6 |
3.1912 |
1.4897 |
5.1733 |
3.6339 |
3.6339 |
| 6.3186 |
2.4210 |
2.4210 |
5.5488 |
5.5488 |
H7 |
3.1912 |
5.1733 |
1.4897 |
3.6339 |
3.6339 |
6.3186 |
| 5.5488 |
5.5488 |
2.4210 |
2.4210 |
H8 |
3.1786 |
1.4902 |
4.1887 |
3.6402 |
4.3686 |
2.4210 |
5.5488 |
| 2.4180 |
4.6272 |
3.9452 |
H9 |
3.1786 |
1.4902 |
4.1887 |
4.3686 |
3.6402 |
2.4210 |
5.5488 |
2.4180 |
| 3.9452 |
4.6272 |
H10 |
3.1786 |
4.1887 |
1.4902 |
4.3686 |
3.6402 |
5.5488 |
2.4210 |
4.6272 |
3.9452 |
| 2.4180 |
H11 |
3.1786 |
4.1887 |
1.4902 |
3.6402 |
4.3686 |
5.5488 |
2.4210 |
3.9452 |
4.6272 |
2.4180 |
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Maximum atom distance is 6.3186Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.043 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.814 |
|
S1 |
S2 |
H8 |
110.090 |
S1 |
S2 |
H9 |
110.090 |
|
S1 |
S3 |
H7 |
110.814 |
S1 |
S3 |
H10 |
110.090 |
|
S1 |
S3 |
H11 |
110.090 |
S2 |
S1 |
H4 |
109.226 |
|
S2 |
S1 |
H5 |
109.226 |
S3 |
S1 |
H4 |
109.226 |
|
S3 |
S1 |
H5 |
109.226 |
H4 |
S1 |
H5 |
107.799 |
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H6 |
S2 |
H8 |
108.673 |
H6 |
S2 |
H9 |
108.673 |
|
H7 |
S3 |
H10 |
108.673 |
H7 |
S3 |
H11 |
108.673 |
|
H8 |
S2 |
H9 |
108.444 |
H10 |
S3 |
H11 |
108.444 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.