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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)
1A1 C2V
1910171554
InChI=1S/H4Si2/c1-2/h1-2H INChIKey=
B3LYPultrafine/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
1.1107 |
-0.0518 |
|
1.1107 |
0.0000 |
-0.0518 |
Si2 |
0.0000 |
-1.1107 |
-0.0518 |
|
-1.1107 |
0.0000 |
-0.0518 |
H3 |
0.9930 |
0.0000 |
0.7250 |
|
0.0000 |
0.9930 |
0.7250 |
H4 |
-0.9930 |
0.0000 |
0.7250 |
|
0.0000 |
-0.9930 |
0.7250 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
Si1 |
| 2.2214 |
1.6802 |
1.6802 |
Si2 |
2.2214 |
| 1.6802 |
1.6802 |
H3 |
1.6802 |
1.6802 |
| 1.9859 |
H4 |
1.6802 |
1.6802 |
1.9859 |
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Maximum atom distance is 2.2214Å
between atoms Si1 and Si2.
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 |
48.619 |
|
Si2 |
Si1 |
H3 |
48.619 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.