|
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 Si2H4 (Disilene)
1AG C2H
1910171554
InChI=1S/H4Si2/c1-2/h1-2H2 INChIKey=
HF/6-311G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
1.0645 |
0.0000 |
|
1.0643 |
0.0000 |
-0.0151 |
Si2 |
0.0000 |
-1.0645 |
0.0000 |
|
-1.0643 |
0.0000 |
0.0151 |
H3 |
0.1475 |
1.8391 |
1.2371 |
|
1.8410 |
1.2371 |
0.1214 |
H4 |
0.1475 |
1.8391 |
-1.2371 |
|
1.8410 |
-1.2371 |
0.1214 |
H5 |
-0.1475 |
-1.8391 |
1.2371 |
|
-1.8410 |
1.2371 |
-0.1214 |
H6 |
-0.1475 |
-1.8391 |
-1.2371 |
|
-1.8410 |
-1.2371 |
-0.1214 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
Si1 |
| 2.1289 |
1.4670 |
1.4670 |
3.1595 |
3.1595 |
Si2 |
2.1289 |
| 3.1595 |
3.1595 |
1.4670 |
1.4670 |
H3 |
1.4670 |
3.1595 |
| 2.4741 |
3.6899 |
4.4426 |
H4 |
1.4670 |
3.1595 |
2.4741 |
| 4.4426 |
3.6899 |
H5 |
3.1595 |
1.4670 |
3.6899 |
4.4426 |
| 2.4741 |
H6 |
3.1595 |
1.4670 |
4.4426 |
3.6899 |
2.4741 |
|
Maximum atom distance is 4.4426Å
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 |
H5 |
121.872 |
|
Si1 |
Si2 |
H6 |
121.872 |
Si2 |
Si1 |
H3 |
121.872 |
|
Si2 |
Si1 |
H4 |
121.872 |
H3 |
Si1 |
H4 |
114.971 |
|
H5 |
Si2 |
H6 |
114.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.