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

B3PW91/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.9298   0.9298 0.0000 0.0000
Si2 0.0000 1.9300 -0.4344   -0.4344 0.0000 1.9300
Si3 0.0000 -1.9300 -0.4344   -0.4344 0.0000 -1.9300
H4 1.2187 0.0000 1.8087   1.8087 1.2187 0.0000
H5 -1.2187 0.0000 1.8087   1.8087 -1.2187 0.0000
H6 0.0000 3.1845 0.3893   0.3893 0.0000 3.1845
H7 0.0000 -3.1845 0.3893   0.3893 0.0000 -3.1845
H8 1.2169 1.9246 -1.3124   -1.3124 1.2169 1.9246
H9 -1.2169 1.9246 -1.3124   -1.3124 -1.2169 1.9246
H10 -1.2169 -1.9246 -1.3124   -1.3124 -1.2169 -1.9246
H11 1.2169 -1.9246 -1.3124   -1.3124 1.2169 -1.9246
Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si1 2.3635 2.3635 1.5026 1.5026 3.2301 3.2301 3.1958 3.1958 3.1958 3.1958
Si2 2.3635 3.8600 3.2003 3.2003 1.5008 5.1804 1.5006 1.5006 4.1364 4.1364
Si3 2.3635 3.8600 3.2003 3.2003 5.1804 1.5008 4.1364 4.1364 1.5006 1.5006
H4 1.5026 3.2003 3.2003 2.4375 3.6934 3.6934 3.6668 4.4021 4.4021 3.6668
H5 1.5026 3.2003 3.2003 2.4375 3.6934 3.6934 4.4021 3.6668 3.6668 4.4021
H6 3.2301 1.5008 5.1804 3.6934 3.6934 6.3690 2.4422 2.4422 5.5209 5.5209
H7 3.2301 5.1804 1.5008 3.6934 3.6934 6.3690 5.5209 5.5209 2.4422 2.4422
H8 3.1958 1.5006 4.1364 3.6668 4.4021 2.4422 5.5209 2.4339 4.5542 3.8493
H9 3.1958 1.5006 4.1364 4.4021 3.6668 2.4422 5.5209 2.4339 3.8493 4.5542
H10 3.1958 4.1364 1.5006 4.4021 3.6668 5.5209 2.4422 4.5542 3.8493 2.4339
H11 3.1958 4.1364 1.5006 3.6668 4.4021 5.5209 2.4422 3.8493 4.5542 2.4339
Maximum atom distance is 6.3690Å 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 109.489
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H6 111.455 S1 S2 H8 109.562
S1 S2 H9 109.562 S1 S3 H7 111.455
S1 S3 H10 109.562 S1 S3 H11 109.562
S2 S1 H4 109.732 S2 S1 H5 109.732
S3 S1 H4 109.732 S3 S1 H5 109.732
H4 S1 H5 108.409 H6 S2 H8 108.912
H6 S2 H9 108.912 H7 S3 H10 108.912
H7 S3 H11 108.912 H8 S2 H9 108.379
H10 S3 H11 108.379

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