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=FULL/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.8330   0.0000 0.8330 0.0000
Si2 0.0000 1.8922 -0.3927   1.8922 -0.3927 0.0000
Si3 0.0000 -1.8922 -0.3927   -1.8922 -0.3927 0.0000
H4 1.1525 0.0000 1.6995   0.0000 1.6995 1.1525
H5 -1.1525 0.0000 1.6995   0.0000 1.6995 -1.1525
H6 0.0000 3.0603 0.4496   3.0603 0.4496 0.0000
H7 0.0000 -3.0603 0.4496   -3.0603 0.4496 0.0000
H8 1.1615 1.9643 -1.2413   1.9643 -1.2413 1.1615
H9 -1.1615 1.9643 -1.2413   1.9643 -1.2413 -1.1615
H10 -1.1615 -1.9643 -1.2413   -1.9643 -1.2413 -1.1615
H11 1.1615 -1.9643 -1.2413   -1.9643 -1.2413 1.1615
Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si1 2.2544 2.2544 1.4420 1.4420 3.0842 3.0842 3.0838 3.0838 3.0838 3.0838
Si2 2.2544 3.7844 3.0473 3.0473 1.4401 5.0236 1.4403 1.4403 4.1160 4.1160
Si3 2.2544 3.7844 3.0473 3.0473 5.0236 1.4401 4.1160 4.1160 1.4403 1.4403
H4 1.4420 3.0473 3.0473 2.3050 3.5009 3.5009 3.5365 4.2263 4.2263 3.5365
H5 1.4420 3.0473 3.0473 2.3050 3.5009 3.5009 4.2263 3.5365 3.5365 4.2263
H6 3.0842 1.4401 5.0236 3.5009 3.5009 6.1206 2.3257 2.3257 5.4272 5.4272
H7 3.0842 5.0236 1.4401 3.5009 3.5009 6.1206 5.4272 5.4272 2.3257 2.3257
H8 3.0838 1.4403 4.1160 3.5365 4.2263 2.3257 5.4272 2.3229 4.5640 3.9286
H9 3.0838 1.4403 4.1160 4.2263 3.5365 2.3257 5.4272 2.3229 3.9286 4.5640
H10 3.0838 4.1160 1.4403 4.2263 3.5365 5.4272 2.3257 4.5640 3.9286 2.3229
H11 3.0838 4.1160 1.4403 3.5365 4.2263 5.4272 2.3257 3.9286 4.5640 2.3229
Maximum atom distance is 6.1206Å 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 114.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H6 111.275 S1 S2 H8 111.244
S1 S2 H9 111.244 S1 S3 H7 111.275
S1 S3 H10 111.244 S1 S3 H11 111.244
S2 S1 H4 109.070 S2 S1 H5 109.070
S3 S1 H4 109.070 S3 S1 H5 109.070
H4 S1 H5 106.120 H6 S2 H8 107.697
H6 S2 H9 107.697 H7 S3 H10 107.697
H7 S3 H11 107.697 H8 S2 H9 107.497
H10 S3 H11 107.497

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