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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/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9009 |
|
0.9009 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9140 |
-0.4221 |
|
-0.4221 |
0.0000 |
1.9140 |
Si3 |
0.0000 |
-1.9140 |
-0.4221 |
|
-0.4221 |
0.0000 |
-1.9140 |
H4 |
1.2069 |
0.0000 |
1.7792 |
|
1.7792 |
1.2069 |
0.0000 |
H5 |
-1.2069 |
0.0000 |
1.7792 |
|
1.7792 |
-1.2069 |
0.0000 |
H6 |
0.0000 |
3.1481 |
0.4124 |
|
0.4124 |
0.0000 |
3.1481 |
H7 |
0.0000 |
-3.1481 |
0.4124 |
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0.4124 |
0.0000 |
-3.1481 |
H8 |
1.2078 |
1.9256 |
-1.2944 |
|
-1.2944 |
1.2078 |
1.9256 |
H9 |
-1.2078 |
1.9256 |
-1.2944 |
|
-1.2944 |
-1.2078 |
1.9256 |
H10 |
-1.2078 |
-1.9256 |
-1.2944 |
|
-1.2944 |
-1.2078 |
-1.9256 |
H11 |
1.2078 |
-1.9256 |
-1.2944 |
|
-1.2944 |
1.2078 |
-1.9256 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3267 |
2.3267 |
1.4926 |
1.4926 |
3.1858 |
3.1858 |
3.1601 |
3.1601 |
3.1601 |
3.1601 |
Si2 |
2.3267 |
| 3.8279 |
3.1568 |
3.1568 |
1.4898 |
5.1304 |
1.4899 |
1.4899 |
4.1185 |
4.1185 |
Si3 |
2.3267 |
3.8279 |
| 3.1568 |
3.1568 |
5.1304 |
1.4898 |
4.1185 |
4.1185 |
1.4899 |
1.4899 |
H4 |
1.4926 |
3.1568 |
3.1568 |
| 2.4138 |
3.6381 |
3.6381 |
3.6270 |
4.3573 |
4.3573 |
3.6270 |
H5 |
1.4926 |
3.1568 |
3.1568 |
2.4138 |
| 3.6381 |
3.6381 |
4.3573 |
3.6270 |
3.6270 |
4.3573 |
H6 |
3.1858 |
1.4898 |
5.1304 |
3.6381 |
3.6381 |
| 6.2963 |
2.4221 |
2.4221 |
5.4877 |
5.4877 |
H7 |
3.1858 |
5.1304 |
1.4898 |
3.6381 |
3.6381 |
6.2963 |
| 5.4877 |
5.4877 |
2.4221 |
2.4221 |
H8 |
3.1601 |
1.4899 |
4.1185 |
3.6270 |
4.3573 |
2.4221 |
5.4877 |
| 2.4155 |
4.5461 |
3.8513 |
H9 |
3.1601 |
1.4899 |
4.1185 |
4.3573 |
3.6270 |
2.4221 |
5.4877 |
2.4155 |
| 3.8513 |
4.5461 |
H10 |
3.1601 |
4.1185 |
1.4899 |
4.3573 |
3.6270 |
5.4877 |
2.4221 |
4.5461 |
3.8513 |
| 2.4155 |
H11 |
3.1601 |
4.1185 |
1.4899 |
3.6270 |
4.3573 |
5.4877 |
2.4221 |
3.8513 |
4.5461 |
2.4155 |
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Maximum atom distance is 6.2963Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.693 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.283 |
|
S1 |
S2 |
H8 |
109.838 |
S1 |
S2 |
H9 |
109.838 |
|
S1 |
S3 |
H7 |
111.283 |
S1 |
S3 |
H10 |
109.838 |
|
S1 |
S3 |
H11 |
109.838 |
S2 |
S1 |
H4 |
109.546 |
|
S2 |
S1 |
H5 |
109.546 |
S3 |
S1 |
H4 |
109.546 |
|
S3 |
S1 |
H5 |
109.546 |
H4 |
S1 |
H5 |
107.913 |
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H6 |
S2 |
H8 |
108.752 |
H6 |
S2 |
H9 |
108.752 |
|
H7 |
S3 |
H10 |
108.752 |
H7 |
S3 |
H11 |
108.752 |
|
H8 |
S2 |
H9 |
108.314 |
H10 |
S3 |
H11 |
108.314 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.