return to home page 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 Si2H2 (disilyne) 1A1 C2V

1910171554
InChI=1S/H4Si2/c1-2/h1-2H INChIKey=

PBEPBE/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 1.1167 -0.0533   1.1167 0.0000 -0.0533
Si2 0.0000 -1.1167 -0.0533   -1.1167 0.0000 -0.0533
H3 0.9926 0.0000 0.7469   0.0000 0.9926 0.7469
H4 -0.9926 0.0000 0.7469   0.0000 -0.9926 0.7469
Atom - Atom Distances (Å)
  Si1 Si2 H3 H4
Si1 2.2335 1.6949 1.6949
Si2 2.2335 1.6949 1.6949
H3 1.6949 1.6949 1.9851
H4 1.6949 1.6949 1.9851
Maximum atom distance is 2.2335Å between atoms Si1 and Si2.
picture of disilyne
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 48.785 Si2 Si1 H3 48.785

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.