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 SiH3OH (silanol) 1A' CS

1910171554
InChI=1S/H4OSi/c1-2/h1H,2H3 INChIKey=

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0304 -0.5401 0.0000   -0.5408 0.0096 0.0000
O2 0.0304 1.1336 0.0000   1.1316 0.0739 0.0000
H3 1.4537 -0.9403 0.0000   -0.9954 1.4165 0.0000
H4 -0.6545 -1.0834 1.2043   -1.0575 -0.6957 1.2043
H5 -0.6545 -1.0834 -1.2043   -1.0575 -0.6957 -1.2043
H6 -0.8124 1.5994 0.0000   1.6295 -0.7503 0.0000
Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si1 1.6737 1.4786 1.4882 1.4882 2.2995
O2 1.6737 2.5153 2.6143 2.6143 0.9629
H3 1.4786 2.5153 2.4322 2.4322 3.4037
H4 1.4882 2.6143 2.4322 2.4086 2.9450
H5 1.4882 2.6143 2.4322 2.4086 2.9450
H6 2.2995 0.9629 3.4037 2.9450 2.9450
Maximum atom distance is 3.4037Å between atoms H3 and H6.
picture of silanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 O2 H6 118.934 O2 Si1 H3 105.704
O2 Si1 H4 111.415 O2 Si1 H5 111.415
H3 Si1 H4 110.134 H3 Si1 H5 110.134
H4 Si1 H5 108.046

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