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 Si3H8 (trisilane) 1A1 C2V

1910171554
InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3 INChIKey=VEDJZFSRVVQBIL-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.8867   0.8867 0.0000 0.0000
Si2 0.0000 1.9492 -0.4173   -0.4173 0.0000 1.9492
Si3 0.0000 -1.9492 -0.4173   -0.4173 0.0000 -1.9492
H4 1.1997 0.0000 1.7695   1.7695 1.1997 0.0000
H5 -1.1997 0.0000 1.7695   1.7695 -1.1997 0.0000
H6 0.0000 3.1627 0.4403   0.4403 0.0000 3.1627
H7 0.0000 -3.1627 0.4403   0.4403 0.0000 -3.1627
H8 1.2043 1.9871 -1.2875   -1.2875 1.2043 1.9871
H9 -1.2043 1.9871 -1.2875   -1.2875 -1.2043 1.9871
H10 -1.2043 -1.9871 -1.2875   -1.2875 -1.2043 -1.9871
H11 1.2043 -1.9871 -1.2875   -1.2875 1.2043 -1.9871
Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si1 2.3451 2.3451 1.4895 1.4895 3.1941 3.1941 3.1821 3.1821 3.1821 3.1821
Si2 2.3451 3.8984 3.1656 3.1656 1.4860 5.1834 1.4862 1.4862 4.2074 4.2074
Si3 2.3451 3.8984 3.1656 3.1656 5.1834 1.4860 4.2074 4.2074 1.4862 1.4862
H4 1.4895 3.1656 3.1656 2.3994 3.6344 3.6344 3.6461 4.3672 4.3672 3.6461
H5 1.4895 3.1656 3.1656 2.3994 3.6344 3.6344 4.3672 3.6461 3.6461 4.3672
H6 3.1941 1.4860 5.1834 3.6344 3.6344 6.3255 2.4120 2.4120 5.5639 5.5639
H7 3.1941 5.1834 1.4860 3.6344 3.6344 6.3255 5.5639 5.5639 2.4120 2.4120
H8 3.1821 1.4862 4.2074 3.6461 4.3672 2.4120 5.5639 2.4085 4.6471 3.9742
H9 3.1821 1.4862 4.2074 4.3672 3.6461 2.4120 5.5639 2.4085 3.9742 4.6471
H10 3.1821 4.2074 1.4862 4.3672 3.6461 5.5639 2.4120 4.6471 3.9742 2.4085
H11 3.1821 4.2074 1.4862 3.6461 4.3672 5.5639 2.4120 3.9742 4.6471 2.4085
Maximum atom distance is 6.3255Å between atoms H6 and H7.
picture of trisilane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 S1 S3 112.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H6 110.972 S1 S2 H8 110.288
S1 S2 H9 110.288 S1 S3 H7 110.972
S1 S3 H10 110.288 S1 S3 H11 110.288
S2 S1 H4 109.242 S2 S1 H5 109.242
S3 S1 H4 109.242 S3 S1 H5 109.242
H4 S1 H5 107.300 H6 S2 H8 108.486
H6 S2 H9 108.486 H7 S3 H10 108.486
H7 S3 H11 108.486 H8 S2 H9 108.244
H10 S3 H11 108.244

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