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

PBE1PBE/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.9008   0.9008 0.0000 0.0000
Si2 0.0000 1.9394 -0.4231   -0.4231 0.0000 1.9394
Si3 0.0000 -1.9394 -0.4231   -0.4231 0.0000 -1.9394
H4 1.2091 0.0000 1.7822   1.7822 1.2091 0.0000
H5 -1.2091 0.0000 1.7822   1.7822 -1.2091 0.0000
H6 0.0000 3.1673 0.4270   0.4270 0.0000 3.1673
H7 0.0000 -3.1673 0.4270   0.4270 0.0000 -3.1673
H8 1.2119 1.9624 -1.2959   -1.2959 1.2119 1.9624
H9 -1.2119 1.9624 -1.2959   -1.2959 -1.2119 1.9624
H10 -1.2119 -1.9624 -1.2959   -1.2959 -1.2119 -1.9624
H11 1.2119 -1.9624 -1.2959   -1.2959 1.2119 -1.9624
Atom - Atom Distances (Å)
  Si1 Si2 Si3 H4 H5 H6 H7 H8 H9 H10 H11
Si1 2.3481 2.3481 1.4963 1.4963 3.2026 3.2026 3.1851 3.1851 3.1851 3.1851
Si2 2.3481 3.8788 3.1759 3.1759 1.4935 5.1770 1.4936 1.4936 4.1778 4.1778
Si3 2.3481 3.8788 3.1759 3.1759 5.1770 1.4935 4.1778 4.1778 1.4936 1.4936
H4 1.4963 3.1759 3.1759 2.4182 3.6511 3.6511 3.6504 4.3803 4.3803 3.6504
H5 1.4963 3.1759 3.1759 2.4182 3.6511 3.6511 4.3803 3.6504 3.6504 4.3803
H6 3.2026 1.4935 5.1770 3.6511 3.6511 6.3347 2.4267 2.4267 5.5453 5.5453
H7 3.2026 5.1770 1.4935 3.6511 3.6511 6.3347 5.5453 5.5453 2.4267 2.4267
H8 3.1851 1.4936 4.1778 3.6504 4.3803 2.4267 5.5453 2.4238 4.6129 3.9248
H9 3.1851 1.4936 4.1778 4.3803 3.6504 2.4267 5.5453 2.4238 3.9248 4.6129
H10 3.1851 4.1778 1.4936 4.3803 3.6504 5.5453 2.4267 4.6129 3.9248 2.4238
H11 3.1851 4.1778 1.4936 3.6504 4.3803 5.5453 2.4267 3.9248 4.6129 2.4238
Maximum atom distance is 6.3347Å 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 111.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 H6 110.990 S1 S2 H8 110.009
S1 S2 H9 110.009 S1 S3 H7 110.990
S1 S3 H10 110.009 S1 S3 H11 110.009
S2 S1 H4 109.397 S2 S1 H5 109.397
S3 S1 H4 109.397 S3 S1 H5 109.397
H4 S1 H5 107.818 H6 S2 H8 108.658
H6 S2 H9 108.658 H7 S3 H10 108.658
H7 S3 H11 108.658 H8 S2 H9 108.458
H10 S3 H11 108.458

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