|
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
B2PLYP/3-21G
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1864 |
|
1.1864 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1864 |
|
-1.1864 |
0.0000 |
-0.0000 |
H3 |
0.0000 |
1.4046 |
1.7022 |
|
1.7022 |
-1.4046 |
-0.0000 |
H4 |
-1.2164 |
-0.7023 |
1.7022 |
|
1.7022 |
0.7023 |
1.2164 |
H5 |
1.2164 |
-0.7023 |
1.7022 |
|
1.7022 |
0.7023 |
-1.2164 |
H6 |
0.0000 |
-1.4046 |
-1.7022 |
|
-1.7022 |
1.4046 |
0.0000 |
H7 |
-1.2164 |
0.7023 |
-1.7022 |
|
-1.7022 |
-0.7023 |
1.2164 |
H8 |
1.2164 |
0.7023 |
-1.7022 |
|
-1.7022 |
-0.7023 |
-1.2164 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3727 |
1.4963 |
1.4963 |
1.4963 |
3.2120 |
3.2120 |
3.2120 |
Si2 |
2.3727 |
| 3.2120 |
3.2120 |
3.2120 |
1.4963 |
1.4963 |
1.4963 |
H3 |
1.4963 |
3.2120 |
| 2.4329 |
2.4329 |
4.4138 |
3.6828 |
3.6828 |
H4 |
1.4963 |
3.2120 |
2.4329 |
| 2.4329 |
3.6828 |
3.6828 |
4.4138 |
H5 |
1.4963 |
3.2120 |
2.4329 |
2.4329 |
| 3.6828 |
4.4138 |
3.6828 |
H6 |
3.2120 |
1.4963 |
4.4138 |
3.6828 |
3.6828 |
| 2.4329 |
2.4329 |
H7 |
3.2120 |
1.4963 |
3.6828 |
3.6828 |
4.4138 |
2.4329 |
| 2.4329 |
H8 |
3.2120 |
1.4963 |
3.6828 |
4.4138 |
3.6828 |
2.4329 |
2.4329 |
|
Maximum atom distance is 4.4138Å
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 |
110.165 |
|
Si1 |
Si2 |
H7 |
110.165 |
Si1 |
Si2 |
H8 |
110.165 |
|
Si2 |
Si1 |
H3 |
110.165 |
Si2 |
Si1 |
H4 |
110.165 |
|
Si2 |
Si1 |
H5 |
110.165 |
H3 |
Si1 |
H4 |
108.769 |
|
H3 |
Si1 |
H5 |
108.769 |
H4 |
Si1 |
H5 |
108.769 |
|
H6 |
Si2 |
H7 |
108.769 |
H6 |
Si2 |
H8 |
108.769 |
|
H7 |
Si2 |
H8 |
108.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.