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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
mPW1PW91/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8916 |
|
0.8916 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9604 |
-0.4196 |
|
-0.4196 |
0.0000 |
1.9604 |
Si3 |
0.0000 |
-1.9604 |
-0.4196 |
|
-0.4196 |
0.0000 |
-1.9604 |
H4 |
1.2109 |
0.0000 |
1.7843 |
|
1.7843 |
1.2109 |
0.0000 |
H5 |
-1.2109 |
0.0000 |
1.7843 |
|
1.7843 |
-1.2109 |
0.0000 |
H6 |
0.0000 |
3.1861 |
0.4483 |
|
0.4483 |
0.0000 |
3.1861 |
H7 |
0.0000 |
-3.1861 |
0.4483 |
|
0.4483 |
0.0000 |
-3.1861 |
H8 |
1.2167 |
2.0010 |
-1.2996 |
|
-1.2996 |
1.2167 |
2.0010 |
H9 |
-1.2167 |
2.0010 |
-1.2996 |
|
-1.2996 |
-1.2167 |
2.0010 |
H10 |
-1.2167 |
-2.0010 |
-1.2996 |
|
-1.2996 |
-1.2167 |
-2.0010 |
H11 |
1.2167 |
-2.0010 |
-1.2996 |
|
-1.2996 |
1.2167 |
-2.0010 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3584 |
2.3584 |
1.5044 |
1.5044 |
3.2167 |
3.2167 |
3.2071 |
3.2071 |
3.2071 |
3.2071 |
Si2 |
2.3584 |
| 3.9207 |
3.1885 |
3.1885 |
1.5019 |
5.2191 |
1.5021 |
1.5021 |
4.2364 |
4.2364 |
Si3 |
2.3584 |
3.9207 |
| 3.1885 |
3.1885 |
5.2191 |
1.5019 |
4.2364 |
4.2364 |
1.5021 |
1.5021 |
H4 |
1.5044 |
3.1885 |
3.1885 |
| 2.4218 |
3.6609 |
3.6609 |
3.6762 |
4.4054 |
4.4054 |
3.6762 |
H5 |
1.5044 |
3.1885 |
3.1885 |
2.4218 |
| 3.6609 |
3.6609 |
4.4054 |
3.6762 |
3.6762 |
4.4054 |
H6 |
3.2167 |
1.5019 |
5.2191 |
3.6609 |
3.6609 |
| 6.3721 |
2.4372 |
2.4372 |
5.6072 |
5.6072 |
H7 |
3.2167 |
5.2191 |
1.5019 |
3.6609 |
3.6609 |
6.3721 |
| 5.6072 |
5.6072 |
2.4372 |
2.4372 |
H8 |
3.2071 |
1.5021 |
4.2364 |
3.6762 |
4.4054 |
2.4372 |
5.6072 |
| 2.4335 |
4.6837 |
4.0019 |
H9 |
3.2071 |
1.5021 |
4.2364 |
4.4054 |
3.6762 |
2.4372 |
5.6072 |
2.4335 |
| 4.0019 |
4.6837 |
H10 |
3.2071 |
4.2364 |
1.5021 |
4.4054 |
3.6762 |
5.6072 |
2.4372 |
4.6837 |
4.0019 |
| 2.4335 |
H11 |
3.2071 |
4.2364 |
1.5021 |
3.6762 |
4.4054 |
5.6072 |
2.4372 |
4.0019 |
4.6837 |
2.4335 |
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Maximum atom distance is 6.3721Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.447 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.921 |
|
S1 |
S2 |
H8 |
110.373 |
S1 |
S2 |
H9 |
110.373 |
|
S1 |
S3 |
H7 |
110.921 |
S1 |
S3 |
H10 |
110.373 |
|
S1 |
S3 |
H11 |
110.373 |
S2 |
S1 |
H4 |
109.264 |
|
S2 |
S1 |
H5 |
109.264 |
S3 |
S1 |
H4 |
109.264 |
|
S3 |
S1 |
H5 |
109.264 |
H4 |
S1 |
H5 |
107.198 |
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H6 |
S2 |
H8 |
108.450 |
H6 |
S2 |
H9 |
108.450 |
|
H7 |
S3 |
H10 |
108.450 |
H7 |
S3 |
H11 |
108.450 |
|
H8 |
S2 |
H9 |
108.193 |
H10 |
S3 |
H11 |
108.193 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.