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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
CCSD(T)/aug-cc-pVTZ
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1753 |
|
1.1753 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1753 |
|
-1.1753 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.3944 |
1.6902 |
|
1.6902 |
1.2947 |
0.5179 |
H4 |
-1.2076 |
-0.6972 |
1.6902 |
|
1.6902 |
-0.1989 |
-1.3802 |
H5 |
1.2076 |
-0.6972 |
1.6902 |
|
1.6902 |
-1.0959 |
0.8623 |
H6 |
0.0000 |
-1.3944 |
-1.6902 |
|
-1.6902 |
-1.2947 |
-0.5179 |
H7 |
-1.2076 |
0.6972 |
-1.6902 |
|
-1.6902 |
1.0959 |
-0.8623 |
H8 |
1.2076 |
0.6972 |
-1.6902 |
|
-1.6902 |
0.1989 |
1.3802 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3506 |
1.4865 |
1.4865 |
1.4865 |
3.1867 |
3.1867 |
3.1867 |
Si2 |
2.3506 |
| 3.1867 |
3.1867 |
3.1867 |
1.4865 |
1.4865 |
1.4865 |
H3 |
1.4865 |
3.1867 |
| 2.4152 |
2.4152 |
4.3823 |
3.6566 |
3.6566 |
H4 |
1.4865 |
3.1867 |
2.4152 |
| 2.4153 |
3.6566 |
3.6566 |
4.3823 |
H5 |
1.4865 |
3.1867 |
2.4152 |
2.4153 |
| 3.6566 |
4.3823 |
3.6566 |
H6 |
3.1867 |
1.4865 |
4.3823 |
3.6566 |
3.6566 |
| 2.4152 |
2.4152 |
H7 |
3.1867 |
1.4865 |
3.6566 |
3.6566 |
4.3823 |
2.4152 |
| 2.4153 |
H8 |
3.1867 |
1.4865 |
3.6566 |
4.3823 |
3.6566 |
2.4152 |
2.4153 |
|
Maximum atom distance is 4.3823Å
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 |
110.265 |
|
Si1 |
Si2 |
H7 |
110.265 |
Si1 |
Si2 |
H8 |
110.265 |
|
Si2 |
Si1 |
H3 |
110.265 |
Si2 |
Si1 |
H4 |
110.265 |
|
Si2 |
Si1 |
H5 |
110.265 |
H3 |
Si1 |
H4 |
108.666 |
|
H3 |
Si1 |
H5 |
108.666 |
H4 |
Si1 |
H5 |
108.666 |
|
H6 |
Si2 |
H7 |
108.666 |
H6 |
Si2 |
H8 |
108.666 |
|
H7 |
Si2 |
H8 |
108.666 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.