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 SiCl3CH3 (methyltrichlorosilane) 1A1 C3V

1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2606   0.0000 0.0000 0.2606
C2 0.0000 0.0000 2.1122   0.0000 0.0000 2.1122
Cl3 0.0000 1.9267 -0.4664   1.9267 -0.0000 -0.4664
Cl4 1.6686 -0.9634 -0.4664   -0.9634 1.6686 -0.4664
Cl5 -1.6686 -0.9634 -0.4664   -0.9634 -1.6686 -0.4664
H6 0.0000 -1.0269 2.4880   -1.0269 0.0000 2.4880
H7 0.8893 0.5135 2.4880   0.5135 0.8893 2.4880
H8 -0.8893 0.5135 2.4880   0.5135 -0.8893 2.4880
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8517 2.0593 2.0593 2.0593 2.4528 2.4528 2.4528
C2 1.8517 3.2189 3.2189 3.2189 1.0935 1.0935 1.0935
Cl3 2.0593 3.2189 3.3372 3.3372 4.1776 3.3936 3.3936
Cl4 2.0593 3.2189 3.3372 3.3372 3.3936 3.3936 4.1776
Cl5 2.0593 3.2189 3.3372 3.3372 3.3936 4.1776 3.3936
H6 2.4528 1.0935 4.1776 3.3936 3.3936 1.7787 1.7787
H7 2.4528 1.0935 3.3936 3.3936 4.1776 1.7787 1.7787
H8 2.4528 1.0935 3.3936 4.1776 3.3936 1.7787 1.7787
Maximum atom distance is 4.1776Å between atoms Cl4 and H8.
picture of methyltrichlorosilane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Si1 Cl3 110.564 C2 Si1 Cl4 110.564
C2 Si1 Cl5 110.564 Cl3 Si1 Cl4 108.356
Cl3 Si1 Cl5 108.356 Cl4 Si1 Cl5 108.356
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.131 Si1 C2 H7 110.131
Si1 C2 H8 110.131 H6 C2 H7 108.803
H6 C2 H8 108.803 H7 C2 H8 108.803

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