|
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=
B2PLYP=FULLultrafine/STO-3G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
1.0590 |
0.0000 |
|
0.0000 |
0.0000 |
1.0590 |
Si2 |
0.0000 |
-1.0590 |
0.0000 |
|
0.0000 |
0.0000 |
-1.0590 |
H3 |
0.6281 |
1.6652 |
1.1545 |
|
1.1329 |
0.6662 |
1.6652 |
H4 |
0.6281 |
1.6652 |
-1.1545 |
|
-1.1748 |
0.5893 |
1.6652 |
H5 |
-0.6281 |
-1.6652 |
1.1545 |
|
1.1748 |
-0.5893 |
-1.6652 |
H6 |
-0.6281 |
-1.6652 |
-1.1545 |
|
-1.1329 |
-0.6662 |
-1.6652 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
Si1 |
| 2.1180 |
1.4474 |
1.4474 |
3.0247 |
3.0247 |
Si2 |
2.1180 |
| 3.0247 |
3.0247 |
1.4474 |
1.4474 |
H3 |
1.4474 |
3.0247 |
| 2.3089 |
3.5595 |
4.2428 |
H4 |
1.4474 |
3.0247 |
2.3089 |
| 4.2428 |
3.5595 |
H5 |
3.0247 |
1.4474 |
3.5595 |
4.2428 |
| 2.3089 |
H6 |
3.0247 |
1.4474 |
4.2428 |
3.5595 |
2.3089 |
|
Maximum atom distance is 4.2428Å
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 |
114.762 |
|
Si1 |
Si2 |
H6 |
114.762 |
Si2 |
Si1 |
H3 |
114.762 |
|
Si2 |
Si1 |
H4 |
114.762 |
H3 |
Si1 |
H4 |
105.810 |
|
H5 |
Si2 |
H6 |
105.810 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.