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(T)/aug-cc-pVTZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 1.1753   1.1753 0.0000 0.0000
Si2 0.0000 0.0000 -1.1753   -1.1753 0.0000 0.0000
H3 0.0000 1.3944 1.6902   1.6902 1.2947 0.5179
H4 -1.2076 -0.6972 1.6902   1.6902 -0.1989 -1.3802
H5 1.2076 -0.6972 1.6902   1.6902 -1.0959 0.8623
H6 0.0000 -1.3944 -1.6902   -1.6902 -1.2947 -0.5179
H7 -1.2076 0.6972 -1.6902   -1.6902 1.0959 -0.8623
H8 1.2076 0.6972 -1.6902   -1.6902 0.1989 1.3802
Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si1 2.3506 1.4865 1.4865 1.4865 3.1867 3.1867 3.1867
Si2 2.3506 3.1867 3.1867 3.1867 1.4865 1.4865 1.4865
H3 1.4865 3.1867 2.4152 2.4152 4.3823 3.6566 3.6566
H4 1.4865 3.1867 2.4152 2.4153 3.6566 3.6566 4.3823
H5 1.4865 3.1867 2.4152 2.4153 3.6566 4.3823 3.6566
H6 3.1867 1.4865 4.3823 3.6566 3.6566 2.4152 2.4152
H7 3.1867 1.4865 3.6566 3.6566 4.3823 2.4152 2.4153
H8 3.1867 1.4865 3.6566 4.3823 3.6566 2.4152 2.4153
Maximum atom distance is 4.3823Å 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 110.265 Si1 Si2 H7 110.265
Si1 Si2 H8 110.265 Si2 Si1 H3 110.265
Si2 Si1 H4 110.265 Si2 Si1 H5 110.265
H3 Si1 H4 108.666 H3 Si1 H5 108.666
H4 Si1 H5 108.666 H6 Si2 H7 108.666
H6 Si2 H8 108.666 H7 Si2 H8 108.666

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