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

TPSSh/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.8918   0.8918 0.0000 0.0000
Si2 0.0000 1.9510 -0.4196   -0.4196 0.0000 1.9510
Si3 0.0000 -1.9510 -0.4196   -0.4196 0.0000 -1.9510
H4 1.2007 0.0000 1.7719   1.7719 1.2007 0.0000
H5 -1.2007 0.0000 1.7719   1.7719 -1.2007 0.0000
H6 0.0000 3.1656 0.4361   0.4361 0.0000 3.1656
H7 0.0000 -3.1656 0.4361   0.4361 0.0000 -3.1656
H8 1.2049 1.9865 -1.2880   -1.2880 1.2049 1.9865
H9 -1.2049 1.9865 -1.2880   -1.2880 -1.2049 1.9865
H10 -1.2049 -1.9865 -1.2880   -1.2880 -1.2049 -1.9865
H11 1.2049 -1.9865 -1.2880   -1.2880 1.2049 -1.9865
Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si1 2.3508 2.3508 1.4887 1.4887 3.1982 3.1982 3.1859 3.1859 3.1859 3.1859
Si2 2.3508 3.9021 3.1703 3.1703 1.4858 5.1877 1.4857 1.4857 4.2084 4.2084
Si3 2.3508 3.9021 3.1703 3.1703 5.1877 1.4858 4.2084 4.2084 1.4857 1.4857
H4 1.4887 3.1703 3.1703 2.4014 3.6396 3.6396 3.6482 4.3699 4.3699 3.6482
H5 1.4887 3.1703 3.1703 2.4014 3.6396 3.6396 4.3699 3.6482 3.6482 4.3699
H6 3.1982 1.4858 5.1877 3.6396 3.6396 6.3312 2.4114 2.4114 5.5650 5.5650
H7 3.1982 5.1877 1.4858 3.6396 3.6396 6.3312 5.5650 5.5650 2.4114 2.4114
H8 3.1859 1.4857 4.2084 3.6482 4.3699 2.4114 5.5650 2.4099 4.6468 3.9731
H9 3.1859 1.4857 4.2084 4.3699 3.6482 2.4114 5.5650 2.4099 3.9731 4.6468
H10 3.1859 4.2084 1.4857 4.3699 3.6482 5.5650 2.4114 4.6468 3.9731 2.4099
H11 3.1859 4.2084 1.4857 3.6482 4.3699 5.5650 2.4114 3.9731 4.6468 2.4099
Maximum atom distance is 6.3312Å 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 112.185
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H6 110.925 S1 S2 H8 110.237
S1 S2 H9 110.237 S1 S3 H7 110.925
S1 S3 H10 110.237 S1 S3 H11 110.237
S2 S1 H4 109.256 S2 S1 H5 109.256
S3 S1 H4 109.256 S3 S1 H5 109.256
H4 S1 H5 107.520 H6 S2 H8 108.490
H6 S2 H9 108.490 H7 S3 H10 108.490
H7 S3 H11 108.490 H8 S2 H9 108.392
H10 S3 H11 108.392

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