|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for Si2H6 (disilane)
1A1g D3D
1910171554
InChI=1S/H6Si2/c1-2/h1-2H3 INChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N
QCISD(T)/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 |
1.1758 |
|
0.0000 |
-1.1758 |
-0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1758 |
|
0.0000 |
1.1758 |
0.0000 |
H3 |
0.0000 |
1.3935 |
1.6921 |
|
1.3935 |
-1.6921 |
-0.0000 |
H4 |
-1.2068 |
-0.6967 |
1.6921 |
|
-0.6967 |
-1.6921 |
1.2068 |
H5 |
1.2068 |
-0.6967 |
1.6921 |
|
-0.6967 |
-1.6921 |
-1.2068 |
H6 |
0.0000 |
-1.3935 |
-1.6921 |
|
-1.3935 |
1.6921 |
0.0000 |
H7 |
-1.2068 |
0.6967 |
-1.6921 |
|
0.6967 |
1.6921 |
1.2068 |
H8 |
1.2068 |
0.6967 |
-1.6921 |
|
0.6967 |
1.6921 |
-1.2068 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3516 |
1.4860 |
1.4860 |
1.4860 |
3.1885 |
3.1885 |
3.1885 |
Si2 |
2.3516 |
| 3.1885 |
3.1885 |
3.1885 |
1.4860 |
1.4860 |
1.4860 |
H3 |
1.4860 |
3.1885 |
| 2.4136 |
2.4136 |
4.3841 |
3.6599 |
3.6599 |
H4 |
1.4860 |
3.1885 |
2.4136 |
| 2.4136 |
3.6599 |
3.6599 |
4.3841 |
H5 |
1.4860 |
3.1885 |
2.4136 |
2.4136 |
| 3.6599 |
4.3841 |
3.6599 |
H6 |
3.1885 |
1.4860 |
4.3841 |
3.6599 |
3.6599 |
| 2.4136 |
2.4136 |
H7 |
3.1885 |
1.4860 |
3.6599 |
3.6599 |
4.3841 |
2.4136 |
| 2.4136 |
H8 |
3.1885 |
1.4860 |
3.6599 |
4.3841 |
3.6599 |
2.4136 |
2.4136 |
|
Maximum atom distance is 4.3841Å
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 |
110.331 |
|
Si1 |
Si2 |
H7 |
110.331 |
Si1 |
Si2 |
H8 |
110.331 |
|
Si2 |
Si1 |
H3 |
110.331 |
Si2 |
Si1 |
H4 |
110.331 |
|
Si2 |
Si1 |
H5 |
110.331 |
H3 |
Si1 |
H4 |
108.598 |
|
H3 |
Si1 |
H5 |
108.598 |
H4 |
Si1 |
H5 |
108.598 |
|
H6 |
Si2 |
H7 |
108.598 |
H6 |
Si2 |
H8 |
108.598 |
|
H7 |
Si2 |
H8 |
108.598 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.