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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
PBE1PBE/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9008 |
|
0.9008 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9394 |
-0.4231 |
|
-0.4231 |
0.0000 |
1.9394 |
Si3 |
0.0000 |
-1.9394 |
-0.4231 |
|
-0.4231 |
0.0000 |
-1.9394 |
H4 |
1.2091 |
0.0000 |
1.7822 |
|
1.7822 |
1.2091 |
0.0000 |
H5 |
-1.2091 |
0.0000 |
1.7822 |
|
1.7822 |
-1.2091 |
0.0000 |
H6 |
0.0000 |
3.1673 |
0.4270 |
|
0.4270 |
0.0000 |
3.1673 |
H7 |
0.0000 |
-3.1673 |
0.4270 |
|
0.4270 |
0.0000 |
-3.1673 |
H8 |
1.2119 |
1.9624 |
-1.2959 |
|
-1.2959 |
1.2119 |
1.9624 |
H9 |
-1.2119 |
1.9624 |
-1.2959 |
|
-1.2959 |
-1.2119 |
1.9624 |
H10 |
-1.2119 |
-1.9624 |
-1.2959 |
|
-1.2959 |
-1.2119 |
-1.9624 |
H11 |
1.2119 |
-1.9624 |
-1.2959 |
|
-1.2959 |
1.2119 |
-1.9624 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3481 |
2.3481 |
1.4963 |
1.4963 |
3.2026 |
3.2026 |
3.1851 |
3.1851 |
3.1851 |
3.1851 |
Si2 |
2.3481 |
| 3.8788 |
3.1759 |
3.1759 |
1.4935 |
5.1770 |
1.4936 |
1.4936 |
4.1778 |
4.1778 |
Si3 |
2.3481 |
3.8788 |
| 3.1759 |
3.1759 |
5.1770 |
1.4935 |
4.1778 |
4.1778 |
1.4936 |
1.4936 |
H4 |
1.4963 |
3.1759 |
3.1759 |
| 2.4182 |
3.6511 |
3.6511 |
3.6504 |
4.3803 |
4.3803 |
3.6504 |
H5 |
1.4963 |
3.1759 |
3.1759 |
2.4182 |
| 3.6511 |
3.6511 |
4.3803 |
3.6504 |
3.6504 |
4.3803 |
H6 |
3.2026 |
1.4935 |
5.1770 |
3.6511 |
3.6511 |
| 6.3347 |
2.4267 |
2.4267 |
5.5453 |
5.5453 |
H7 |
3.2026 |
5.1770 |
1.4935 |
3.6511 |
3.6511 |
6.3347 |
| 5.5453 |
5.5453 |
2.4267 |
2.4267 |
H8 |
3.1851 |
1.4936 |
4.1778 |
3.6504 |
4.3803 |
2.4267 |
5.5453 |
| 2.4238 |
4.6129 |
3.9248 |
H9 |
3.1851 |
1.4936 |
4.1778 |
4.3803 |
3.6504 |
2.4267 |
5.5453 |
2.4238 |
| 3.9248 |
4.6129 |
H10 |
3.1851 |
4.1778 |
1.4936 |
4.3803 |
3.6504 |
5.5453 |
2.4267 |
4.6129 |
3.9248 |
| 2.4238 |
H11 |
3.1851 |
4.1778 |
1.4936 |
3.6504 |
4.3803 |
5.5453 |
2.4267 |
3.9248 |
4.6129 |
2.4238 |
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Maximum atom distance is 6.3347Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.365 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.990 |
|
S1 |
S2 |
H8 |
110.009 |
S1 |
S2 |
H9 |
110.009 |
|
S1 |
S3 |
H7 |
110.990 |
S1 |
S3 |
H10 |
110.009 |
|
S1 |
S3 |
H11 |
110.009 |
S2 |
S1 |
H4 |
109.397 |
|
S2 |
S1 |
H5 |
109.397 |
S3 |
S1 |
H4 |
109.397 |
|
S3 |
S1 |
H5 |
109.397 |
H4 |
S1 |
H5 |
107.818 |
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H6 |
S2 |
H8 |
108.658 |
H6 |
S2 |
H9 |
108.658 |
|
H7 |
S3 |
H10 |
108.658 |
H7 |
S3 |
H11 |
108.658 |
|
H8 |
S2 |
H9 |
108.458 |
H10 |
S3 |
H11 |
108.458 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.