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

mPW1PW91/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2698   0.0000 0.0000 0.2698
C2 0.0000 0.0000 2.1215   0.0000 0.0000 2.1215
Cl3 0.0000 1.9323 -0.4703   1.9323 0.0000 -0.4703
Cl4 1.6734 -0.9662 -0.4703   -0.9662 1.6734 -0.4703
Cl5 -1.6734 -0.9662 -0.4703   -0.9662 -1.6734 -0.4703
H6 0.0000 -1.0318 2.4925   -1.0318 0.0000 2.4925
H7 0.8935 0.5159 2.4925   0.5159 0.8935 2.4925
H8 -0.8935 0.5159 2.4925   0.5159 -0.8935 2.4925
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8517 2.0692 2.0692 2.0692 2.4505 2.4505 2.4505
C2 1.8517 3.2328 3.2328 3.2328 1.0964 1.0964 1.0964
Cl3 2.0692 3.2328 3.3469 3.3469 4.1909 3.4033 3.4033
Cl4 2.0692 3.2328 3.3469 3.3469 3.4033 3.4033 4.1909
Cl5 2.0692 3.2328 3.3469 3.3469 3.4033 4.1909 3.4033
H6 2.4505 1.0964 4.1909 3.4033 3.4033 1.7871 1.7871
H7 2.4505 1.0964 3.4033 3.4033 4.1909 1.7871 1.7871
H8 2.4505 1.0964 3.4033 4.1909 3.4033 1.7871 1.7871
Maximum atom distance is 4.1909Å 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 110.956 C2 Si1 Cl4 110.956
C2 Si1 Cl5 110.956 Cl3 Si1 Cl4 107.946
Cl3 Si1 Cl5 107.946 Cl4 Si1 Cl5 107.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 109.776 Si1 C2 H7 109.776
Si1 C2 H8 109.776 H6 C2 H7 109.165
H6 C2 H8 109.165 H7 C2 H8 109.165

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