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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
PBEPBEultrafine/TZVP
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1780 |
|
1.1780 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1780 |
|
-1.1780 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.4081 |
1.7017 |
|
1.7017 |
0.4141 |
1.3459 |
H4 |
-1.2195 |
-0.7041 |
1.7017 |
|
1.7017 |
-1.3726 |
-0.3143 |
H5 |
1.2195 |
-0.7041 |
1.7017 |
|
1.7017 |
0.9585 |
-1.0316 |
H6 |
0.0000 |
-1.4081 |
-1.7017 |
|
-1.7017 |
-0.4141 |
-1.3459 |
H7 |
-1.2195 |
0.7041 |
-1.7017 |
|
-1.7017 |
-0.9585 |
1.0316 |
H8 |
1.2195 |
0.7041 |
-1.7017 |
|
-1.7017 |
1.3726 |
0.3143 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3560 |
1.5024 |
1.5024 |
1.5024 |
3.2056 |
3.2056 |
3.2056 |
Si2 |
2.3560 |
| 3.2056 |
3.2056 |
3.2056 |
1.5024 |
1.5024 |
1.5024 |
H3 |
1.5024 |
3.2056 |
| 2.4390 |
2.4390 |
4.4176 |
3.6833 |
3.6833 |
H4 |
1.5024 |
3.2056 |
2.4390 |
| 2.4390 |
3.6833 |
3.6833 |
4.4176 |
H5 |
1.5024 |
3.2056 |
2.4390 |
2.4390 |
| 3.6833 |
4.4176 |
3.6833 |
H6 |
3.2056 |
1.5024 |
4.4176 |
3.6833 |
3.6833 |
| 2.4390 |
2.4390 |
H7 |
3.2056 |
1.5024 |
3.6833 |
3.6833 |
4.4176 |
2.4390 |
| 2.4390 |
H8 |
3.2056 |
1.5024 |
3.6833 |
4.4176 |
3.6833 |
2.4390 |
2.4390 |
|
Maximum atom distance is 4.4176Å
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 |
110.402 |
|
Si1 |
Si2 |
H7 |
110.402 |
Si1 |
Si2 |
H8 |
110.402 |
|
Si2 |
Si1 |
H3 |
110.402 |
Si2 |
Si1 |
H4 |
110.402 |
|
Si2 |
Si1 |
H5 |
110.402 |
H3 |
Si1 |
H4 |
108.524 |
|
H3 |
Si1 |
H5 |
108.524 |
H4 |
Si1 |
H5 |
108.524 |
|
H6 |
Si2 |
H7 |
108.524 |
H6 |
Si2 |
H8 |
108.524 |
|
H7 |
Si2 |
H8 |
108.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.