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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 Si2H6 (disilane)
1A1g D3D
1910171554
InChI=1S/H6Si2/c1-2/h1-2H3 INChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1807 |
|
1.1807 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1807 |
|
-1.1807 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.4043 |
1.7012 |
|
1.7012 |
1.4043 |
0.0000 |
H4 |
-1.2162 |
-0.7022 |
1.7012 |
|
1.7012 |
-0.7022 |
-1.2162 |
H5 |
1.2162 |
-0.7022 |
1.7012 |
|
1.7012 |
-0.7022 |
1.2162 |
H6 |
0.0000 |
-1.4043 |
-1.7012 |
|
-1.7012 |
-1.4043 |
0.0000 |
H7 |
-1.2162 |
0.7022 |
-1.7012 |
|
-1.7012 |
0.7022 |
-1.2162 |
H8 |
1.2162 |
0.7022 |
-1.7012 |
|
-1.7012 |
0.7022 |
1.2162 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3614 |
1.4977 |
1.4977 |
1.4977 |
3.2058 |
3.2058 |
3.2058 |
Si2 |
2.3614 |
| 3.2058 |
3.2058 |
3.2058 |
1.4977 |
1.4977 |
1.4977 |
H3 |
1.4977 |
3.2058 |
| 2.4323 |
2.4323 |
4.4118 |
3.6808 |
3.6808 |
H4 |
1.4977 |
3.2058 |
2.4323 |
| 2.4323 |
3.6808 |
3.6808 |
4.4118 |
H5 |
1.4977 |
3.2058 |
2.4323 |
2.4323 |
| 3.6808 |
4.4118 |
3.6808 |
H6 |
3.2058 |
1.4977 |
4.4118 |
3.6808 |
3.6808 |
| 2.4323 |
2.4323 |
H7 |
3.2058 |
1.4977 |
3.6808 |
3.6808 |
4.4118 |
2.4323 |
| 2.4323 |
H8 |
3.2058 |
1.4977 |
3.6808 |
4.4118 |
3.6808 |
2.4323 |
2.4323 |
|
Maximum atom distance is 4.4118Å
between atoms H3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
Si2 |
H6 |
110.337 |
|
Si1 |
Si2 |
H7 |
110.337 |
Si1 |
Si2 |
H8 |
110.337 |
|
Si2 |
Si1 |
H3 |
110.337 |
Si2 |
Si1 |
H4 |
110.337 |
|
Si2 |
Si1 |
H5 |
110.337 |
H3 |
Si1 |
H4 |
108.592 |
|
H3 |
Si1 |
H5 |
108.592 |
H4 |
Si1 |
H5 |
108.592 |
|
H6 |
Si2 |
H7 |
108.592 |
H6 |
Si2 |
H8 |
108.592 |
|
H7 |
Si2 |
H8 |
108.592 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.