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 Si2H6 (disilane) 1A1g D3D

1910171554
InChI=1S/H6Si2/c1-2/h1-2H3 INChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N

CCSD/cc-pCVTZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 1.1746   1.1746 0.0000 0.0000
Si2 0.0000 0.0000 -1.1746   -1.1746 0.0000 0.0000
H3 0.0000 1.3896 1.6899   1.6899 1.3896 0.0000
H4 -1.2034 -0.6948 1.6899   1.6899 -0.6948 -1.2034
H5 1.2034 -0.6948 1.6899   1.6899 -0.6948 1.2034
H6 0.0000 -1.3896 -1.6899   -1.6899 -1.3896 0.0000
H7 -1.2034 0.6948 -1.6899   -1.6899 0.6948 -1.2034
H8 1.2034 0.6948 -1.6899   -1.6899 0.6948 1.2034
Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si1 2.3491 1.4821 1.4821 1.4821 3.1837 3.1837 3.1837
Si2 2.3491 3.1837 3.1837 3.1837 1.4821 1.4821 1.4821
H3 1.4821 3.1837 2.4069 2.4069 4.3758 3.6543 3.6543
H4 1.4821 3.1837 2.4069 2.4069 3.6543 3.6543 4.3758
H5 1.4821 3.1837 2.4069 2.4069 3.6543 4.3758 3.6543
H6 3.1837 1.4821 4.3758 3.6543 3.6543 2.4069 2.4069
H7 3.1837 1.4821 3.6543 3.6543 4.3758 2.4069 2.4069
H8 3.1837 1.4821 3.6543 4.3758 3.6543 2.4069 2.4069
Maximum atom distance is 4.3758Å between atoms H3 and H6.
picture of disilane
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 H6 110.348 Si1 Si2 H7 110.348
Si1 Si2 H8 110.348 Si2 Si1 H3 110.348
Si2 Si1 H4 110.348 Si2 Si1 H5 110.348
H3 Si1 H4 108.580 H3 Si1 H5 108.580
H4 Si1 H5 108.581 H6 Si2 H7 108.580
H6 Si2 H8 108.580 H7 Si2 H8 108.581

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