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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
MP2/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9387 |
|
0.9387 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9536 |
-0.4388 |
|
-0.4388 |
0.0000 |
1.9536 |
Si3 |
0.0000 |
-1.9536 |
-0.4388 |
|
-0.4388 |
0.0000 |
-1.9536 |
H4 |
1.2240 |
0.0000 |
1.8097 |
|
1.8097 |
1.2240 |
0.0000 |
H5 |
-1.2240 |
0.0000 |
1.8097 |
|
1.8097 |
-1.2240 |
0.0000 |
H6 |
0.0000 |
3.2041 |
0.3900 |
|
0.3900 |
0.0000 |
3.2041 |
H7 |
0.0000 |
-3.2041 |
0.3900 |
|
0.3900 |
0.0000 |
-3.2041 |
H8 |
1.2190 |
1.9384 |
-1.3137 |
|
-1.3137 |
1.2190 |
1.9384 |
H9 |
-1.2190 |
1.9384 |
-1.3137 |
|
-1.3137 |
-1.2190 |
1.9384 |
H10 |
-1.2190 |
-1.9384 |
-1.3137 |
|
-1.3137 |
-1.2190 |
-1.9384 |
H11 |
1.2190 |
-1.9384 |
-1.3137 |
|
-1.3137 |
1.2190 |
-1.9384 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3904 |
2.3904 |
1.5023 |
1.5023 |
3.2508 |
3.2508 |
3.2119 |
3.2119 |
3.2119 |
3.2119 |
Si2 |
2.3904 |
| 3.9072 |
3.2203 |
3.2203 |
1.5002 |
5.2239 |
1.5006 |
1.5006 |
4.1712 |
4.1712 |
Si3 |
2.3904 |
3.9072 |
| 3.2203 |
3.2203 |
5.2239 |
1.5002 |
4.1712 |
4.1712 |
1.5006 |
1.5006 |
H4 |
1.5023 |
3.2203 |
3.2203 |
| 2.4480 |
3.7122 |
3.7122 |
3.6760 |
4.4137 |
4.4137 |
3.6760 |
H5 |
1.5023 |
3.2203 |
3.2203 |
2.4480 |
| 3.7122 |
3.7122 |
4.4137 |
3.6760 |
3.6760 |
4.4137 |
H6 |
3.2508 |
1.5002 |
5.2239 |
3.7122 |
3.7122 |
| 6.4083 |
2.4476 |
2.4476 |
5.5528 |
5.5528 |
H7 |
3.2508 |
5.2239 |
1.5002 |
3.7122 |
3.7122 |
6.4083 |
| 5.5528 |
5.5528 |
2.4476 |
2.4476 |
H8 |
3.2119 |
1.5006 |
4.1712 |
3.6760 |
4.4137 |
2.4476 |
5.5528 |
| 2.4381 |
4.5797 |
3.8768 |
H9 |
3.2119 |
1.5006 |
4.1712 |
4.4137 |
3.6760 |
2.4476 |
5.5528 |
2.4381 |
| 3.8768 |
4.5797 |
H10 |
3.2119 |
4.1712 |
1.5006 |
4.4137 |
3.6760 |
5.5528 |
2.4476 |
4.5797 |
3.8768 |
| 2.4381 |
H11 |
3.2119 |
4.1712 |
1.5006 |
3.6760 |
4.4137 |
5.5528 |
2.4476 |
3.8768 |
4.5797 |
2.4381 |
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Maximum atom distance is 6.4083Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
109.627 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.280 |
|
S1 |
S2 |
H8 |
109.128 |
S1 |
S2 |
H9 |
109.128 |
|
S1 |
S3 |
H7 |
111.280 |
S1 |
S3 |
H10 |
109.128 |
|
S1 |
S3 |
H11 |
109.128 |
S2 |
S1 |
H4 |
109.518 |
|
S2 |
S1 |
H5 |
109.518 |
S3 |
S1 |
H4 |
109.518 |
|
S3 |
S1 |
H5 |
109.518 |
H4 |
S1 |
H5 |
109.126 |
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H6 |
S2 |
H8 |
109.301 |
H6 |
S2 |
H9 |
109.301 |
|
H7 |
S3 |
H10 |
109.301 |
H7 |
S3 |
H11 |
109.301 |
|
H8 |
S2 |
H9 |
108.659 |
H10 |
S3 |
H11 |
108.659 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.