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

MP2=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2476   0.0000 -0.0000 0.2476
C2 0.0000 0.0000 2.0944   0.0000 -0.0000 2.0944
Cl3 0.0000 1.9136 -0.4598   1.9136 0.0000 -0.4598
Cl4 1.6572 -0.9568 -0.4598   -0.9568 1.6572 -0.4598
Cl5 -1.6572 -0.9568 -0.4598   -0.9568 -1.6572 -0.4598
H6 0.0000 -1.0211 2.4721   -1.0211 -0.0000 2.4721
H7 0.8843 0.5105 2.4721   0.5105 0.8843 2.4721
H8 -0.8843 0.5105 2.4721   0.5105 -0.8843 2.4721
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8468 2.0402 2.0402 2.0402 2.4477 2.4477 2.4477
C2 1.8468 3.1915 3.1915 3.1915 1.0887 1.0887 1.0887
Cl3 2.0402 3.1915 3.3145 3.3145 4.1483 3.3685 3.3685
Cl4 2.0402 3.1915 3.3145 3.3145 3.3685 3.3685 4.1483
Cl5 2.0402 3.1915 3.3145 3.3145 3.3685 4.1483 3.3685
H6 2.4477 1.0887 4.1483 3.3685 3.3685 1.7686 1.7686
H7 2.4477 1.0887 3.3685 3.3685 4.1483 1.7686 1.7686
H8 2.4477 1.0887 3.3685 4.1483 3.3685 1.7686 1.7686
Maximum atom distance is 4.1483Å 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 110.289 C2 Si1 Cl4 110.289
C2 Si1 Cl5 110.289 Cl3 Si1 Cl4 108.642
Cl3 Si1 Cl5 108.642 Cl4 Si1 Cl5 108.642
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.301 Si1 C2 H7 110.301
Si1 C2 H8 110.301 H6 C2 H7 108.629
H6 C2 H8 108.629 H7 C2 H8 108.629

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