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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
HSEh1PBE/6-311G*
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1718 |
|
1.1718 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1718 |
|
-1.1718 |
-0.0000 |
0.0000 |
H3 |
0.0000 |
1.3965 |
1.6915 |
|
1.6915 |
-1.3965 |
0.0000 |
H4 |
-1.2094 |
-0.6983 |
1.6915 |
|
1.6915 |
0.6983 |
1.2094 |
H5 |
1.2094 |
-0.6983 |
1.6915 |
|
1.6915 |
0.6983 |
-1.2094 |
H6 |
0.0000 |
-1.3965 |
-1.6915 |
|
-1.6915 |
1.3965 |
-0.0000 |
H7 |
-1.2094 |
0.6983 |
-1.6915 |
|
-1.6915 |
-0.6983 |
1.2094 |
H8 |
1.2094 |
0.6983 |
-1.6915 |
|
-1.6915 |
-0.6983 |
-1.2094 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3436 |
1.4901 |
1.4901 |
1.4901 |
3.1857 |
3.1857 |
3.1857 |
Si2 |
2.3436 |
| 3.1857 |
3.1857 |
3.1857 |
1.4901 |
1.4901 |
1.4901 |
H3 |
1.4901 |
3.1857 |
| 2.4189 |
2.4189 |
4.3870 |
3.6600 |
3.6600 |
H4 |
1.4901 |
3.1857 |
2.4189 |
| 2.4189 |
3.6600 |
3.6600 |
4.3870 |
H5 |
1.4901 |
3.1857 |
2.4189 |
2.4189 |
| 3.6600 |
4.3870 |
3.6600 |
H6 |
3.1857 |
1.4901 |
4.3870 |
3.6600 |
3.6600 |
| 2.4189 |
2.4189 |
H7 |
3.1857 |
1.4901 |
3.6600 |
3.6600 |
4.3870 |
2.4189 |
| 2.4189 |
H8 |
3.1857 |
1.4901 |
3.6600 |
4.3870 |
3.6600 |
2.4189 |
2.4189 |
|
Maximum atom distance is 4.3870Å
between atoms H4 and H8.
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 |
110.414 |
|
Si1 |
Si2 |
H7 |
110.414 |
Si1 |
Si2 |
H8 |
110.414 |
|
Si2 |
Si1 |
H3 |
110.414 |
Si2 |
Si1 |
H4 |
110.414 |
|
Si2 |
Si1 |
H5 |
110.414 |
H3 |
Si1 |
H4 |
108.513 |
|
H3 |
Si1 |
H5 |
108.513 |
H4 |
Si1 |
H5 |
108.512 |
|
H6 |
Si2 |
H7 |
108.513 |
H6 |
Si2 |
H8 |
108.513 |
|
H7 |
Si2 |
H8 |
108.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.