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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1773 |
|
0.0000 |
-1.1773 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1773 |
|
0.0000 |
1.1773 |
-0.0000 |
H3 |
0.0000 |
1.3922 |
1.6967 |
|
1.3922 |
-1.6967 |
0.0000 |
H4 |
-1.2057 |
-0.6961 |
1.6967 |
|
-0.6961 |
-1.6967 |
1.2057 |
H5 |
1.2057 |
-0.6961 |
1.6967 |
|
-0.6961 |
-1.6967 |
-1.2057 |
H6 |
0.0000 |
-1.3922 |
-1.6967 |
|
-1.3922 |
1.6967 |
-0.0000 |
H7 |
-1.2057 |
0.6961 |
-1.6967 |
|
0.6961 |
1.6967 |
1.2057 |
H8 |
1.2057 |
0.6961 |
-1.6967 |
|
0.6961 |
1.6967 |
-1.2057 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3545 |
1.4859 |
1.4859 |
1.4859 |
3.1934 |
3.1934 |
3.1934 |
Si2 |
2.3545 |
| 3.1934 |
3.1934 |
3.1934 |
1.4859 |
1.4859 |
1.4859 |
H3 |
1.4859 |
3.1934 |
| 2.4113 |
2.4113 |
4.3895 |
3.6679 |
3.6679 |
H4 |
1.4859 |
3.1934 |
2.4113 |
| 2.4113 |
3.6679 |
3.6679 |
4.3895 |
H5 |
1.4859 |
3.1934 |
2.4113 |
2.4113 |
| 3.6679 |
4.3895 |
3.6679 |
H6 |
3.1934 |
1.4859 |
4.3895 |
3.6679 |
3.6679 |
| 2.4113 |
2.4113 |
H7 |
3.1934 |
1.4859 |
3.6679 |
3.6679 |
4.3895 |
2.4113 |
| 2.4113 |
H8 |
3.1934 |
1.4859 |
3.6679 |
4.3895 |
3.6679 |
2.4113 |
2.4113 |
|
Maximum atom distance is 4.3895Å
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 |
110.461 |
|
Si1 |
Si2 |
H7 |
110.461 |
Si1 |
Si2 |
H8 |
110.461 |
|
Si2 |
Si1 |
H3 |
110.461 |
Si2 |
Si1 |
H4 |
110.461 |
|
Si2 |
Si1 |
H5 |
110.461 |
H3 |
Si1 |
H4 |
108.464 |
|
H3 |
Si1 |
H5 |
108.464 |
H4 |
Si1 |
H5 |
108.464 |
|
H6 |
Si2 |
H7 |
108.464 |
H6 |
Si2 |
H8 |
108.464 |
|
H7 |
Si2 |
H8 |
108.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.