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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 Si2H4 (Disilene)
1AG C2H
1910171554
InChI=1S/H4Si2/c1-2/h1-2H2 INChIKey=
B3LYP/CEP-121G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
1.1154 |
0.0000 |
|
0.0000 |
0.0000 |
1.1154 |
Si2 |
0.0000 |
-1.1154 |
0.0000 |
|
0.0000 |
0.0000 |
-1.1154 |
H3 |
0.4941 |
1.8201 |
1.2405 |
|
1.2182 |
0.5467 |
1.8201 |
H4 |
0.4941 |
1.8201 |
-1.2405 |
|
-1.2605 |
0.4405 |
1.8201 |
H5 |
-0.4941 |
-1.8201 |
1.2405 |
|
1.2605 |
-0.4405 |
-1.8201 |
H6 |
-0.4941 |
-1.8201 |
-1.2405 |
|
-1.2182 |
-0.5467 |
-1.8201 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
Si1 |
| 2.2307 |
1.5098 |
1.5098 |
3.2249 |
3.2249 |
Si2 |
2.2307 |
| 3.2249 |
3.2249 |
1.5098 |
1.5098 |
H3 |
1.5098 |
3.2249 |
| 2.4810 |
3.7720 |
4.5148 |
H4 |
1.5098 |
3.2249 |
2.4810 |
| 4.5148 |
3.7720 |
H5 |
3.2249 |
1.5098 |
3.7720 |
4.5148 |
| 2.4810 |
H6 |
3.2249 |
1.5098 |
4.5148 |
3.7720 |
2.4810 |
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Maximum atom distance is 4.5148Å
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 |
117.826 |
|
Si1 |
Si2 |
H6 |
117.826 |
Si2 |
Si1 |
H3 |
117.826 |
|
Si2 |
Si1 |
H4 |
117.826 |
H3 |
Si1 |
H4 |
110.492 |
|
H5 |
Si2 |
H6 |
110.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.