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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/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 |
0.8930 |
|
0.8930 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9793 |
-0.4207 |
|
-0.4207 |
0.0000 |
1.9793 |
Si3 |
0.0000 |
-1.9793 |
-0.4207 |
|
-0.4207 |
0.0000 |
-1.9793 |
H4 |
1.2132 |
0.0000 |
1.7844 |
|
1.7844 |
1.2132 |
0.0000 |
H5 |
-1.2132 |
0.0000 |
1.7844 |
|
1.7844 |
-1.2132 |
0.0000 |
H6 |
0.0000 |
3.2003 |
0.4547 |
|
0.4547 |
0.0000 |
3.2003 |
H7 |
0.0000 |
-3.2003 |
0.4547 |
|
0.4547 |
0.0000 |
-3.2003 |
H8 |
1.2178 |
2.0214 |
-1.3002 |
|
-1.3002 |
1.2178 |
2.0214 |
H9 |
-1.2178 |
2.0214 |
-1.3002 |
|
-1.3002 |
-1.2178 |
2.0214 |
H10 |
-1.2178 |
-2.0214 |
-1.3002 |
|
-1.3002 |
-1.2178 |
-2.0214 |
H11 |
1.2178 |
-2.0214 |
-1.3002 |
|
-1.3002 |
1.2178 |
-2.0214 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3756 |
2.3756 |
1.5055 |
1.5055 |
3.2301 |
3.2301 |
3.2217 |
3.2217 |
3.2217 |
3.2217 |
Si2 |
2.3756 |
| 3.9586 |
3.2019 |
3.2019 |
1.5024 |
5.2530 |
1.5028 |
1.5028 |
4.2734 |
4.2734 |
Si3 |
2.3756 |
3.9586 |
| 3.2019 |
3.2019 |
5.2530 |
1.5024 |
4.2734 |
4.2734 |
1.5028 |
1.5028 |
H4 |
1.5055 |
3.2019 |
3.2019 |
| 2.4264 |
3.6717 |
3.6717 |
3.6880 |
4.4171 |
4.4171 |
3.6880 |
H5 |
1.5055 |
3.2019 |
3.2019 |
2.4264 |
| 3.6717 |
3.6717 |
4.4171 |
3.6880 |
3.6880 |
4.4171 |
H6 |
3.2301 |
1.5024 |
5.2530 |
3.6717 |
3.6717 |
| 6.4005 |
2.4398 |
2.4398 |
5.6417 |
5.6417 |
H7 |
3.2301 |
5.2530 |
1.5024 |
3.6717 |
3.6717 |
6.4005 |
| 5.6417 |
5.6417 |
2.4398 |
2.4398 |
H8 |
3.2217 |
1.5028 |
4.2734 |
3.6880 |
4.4171 |
2.4398 |
5.6417 |
| 2.4357 |
4.7198 |
4.0428 |
H9 |
3.2217 |
1.5028 |
4.2734 |
4.4171 |
3.6880 |
2.4398 |
5.6417 |
2.4357 |
| 4.0428 |
4.7198 |
H10 |
3.2217 |
4.2734 |
1.5028 |
4.4171 |
3.6880 |
5.6417 |
2.4398 |
4.7198 |
4.0428 |
| 2.4357 |
H11 |
3.2217 |
4.2734 |
1.5028 |
3.6880 |
4.4171 |
5.6417 |
2.4398 |
4.0428 |
4.7198 |
2.4357 |
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Maximum atom distance is 6.4005Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.853 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.786 |
|
S1 |
S2 |
H8 |
110.302 |
S1 |
S2 |
H9 |
110.302 |
|
S1 |
S3 |
H7 |
110.786 |
S1 |
S3 |
H10 |
110.302 |
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S1 |
S3 |
H11 |
110.302 |
S2 |
S1 |
H4 |
109.114 |
|
S2 |
S1 |
H5 |
109.114 |
S3 |
S1 |
H4 |
109.114 |
|
S3 |
S1 |
H5 |
109.114 |
H4 |
S1 |
H5 |
107.386 |
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H6 |
S2 |
H8 |
108.557 |
H6 |
S2 |
H9 |
108.557 |
|
H7 |
S3 |
H10 |
108.557 |
H7 |
S3 |
H11 |
108.557 |
|
H8 |
S2 |
H9 |
108.266 |
H10 |
S3 |
H11 |
108.266 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.