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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 Si2H2 (disilyne)
1AG C2H
1910171554
InChI=1S/H2Si2/c1-2/h1-2H INChIKey=
B2PLYP=FULL/3-21G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
1.0657 |
0.0000 |
|
1.0631 |
0.0749 |
0.0000 |
Si2 |
0.0000 |
-1.0657 |
0.0000 |
|
-1.0631 |
-0.0749 |
0.0000 |
H3 |
1.2075 |
1.9577 |
0.0000 |
|
1.8681 |
1.3420 |
0.0000 |
H4 |
-1.2075 |
-1.9577 |
0.0000 |
|
-1.8681 |
-1.3420 |
0.0000 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
Si1 |
| 2.1315 |
1.5012 |
3.2557 |
Si2 |
2.1315 |
| 3.2557 |
1.5012 |
H3 |
1.5012 |
3.2557 |
| 4.6003 |
H4 |
3.2557 |
1.5012 |
4.6003 |
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Maximum atom distance is 4.6003Å
between atoms H3 and H4.
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 |
H4 |
126.454 |
|
Si2 |
Si1 |
H3 |
126.454 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.