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

B3PW91/6-311G**


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 1.1743   1.1743 0.0000 0.0000
Si2 0.0000 0.0000 -1.1743   -1.1743 -0.0000 0.0000
H3 0.0000 1.3969 1.6924   1.6924 -1.3969 0.0000
H4 -1.2097 -0.6984 1.6924   1.6924 0.6984 1.2097
H5 1.2097 -0.6984 1.6924   1.6924 0.6984 -1.2097
H6 0.0000 -1.3969 -1.6924   -1.6924 1.3969 -0.0000
H7 -1.2097 0.6984 -1.6924   -1.6924 -0.6984 1.2097
H8 1.2097 0.6984 -1.6924   -1.6924 -0.6984 -1.2097
Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si1 2.3485 1.4899 1.4899 1.4899 3.1889 3.1889 3.1889
Si2 2.3485 3.1889 3.1889 3.1889 1.4899 1.4899 1.4899
H3 1.4899 3.1889 2.4194 2.4194 4.3888 3.6617 3.6617
H4 1.4899 3.1889 2.4194 2.4194 3.6617 3.6617 4.3888
H5 1.4899 3.1889 2.4194 2.4194 3.6617 4.3888 3.6617
H6 3.1889 1.4899 4.3888 3.6617 3.6617 2.4194 2.4194
H7 3.1889 1.4899 3.6617 3.6617 4.3888 2.4194 2.4194
H8 3.1889 1.4899 3.6617 4.3888 3.6617 2.4194 2.4194
Maximum atom distance is 4.3888Å 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 110.352 Si1 Si2 H7 110.352
Si1 Si2 H8 110.352 Si2 Si1 H3 110.352
Si2 Si1 H4 110.352 Si2 Si1 H5 110.352
H3 Si1 H4 108.576 H3 Si1 H5 108.576
H4 Si1 H5 108.576 H6 Si2 H7 108.576
H6 Si2 H8 108.576 H7 Si2 H8 108.576

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