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

CCSD/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 0.2655   0.0000 0.0000 0.2655
C2 0.0000 0.0000 2.1278   0.0000 0.0000 2.1278
Cl3 0.0000 1.9448 -0.4704   0.0000 1.9448 -0.4704
Cl4 1.6843 -0.9724 -0.4704   1.6843 -0.9724 -0.4704
Cl5 -1.6843 -0.9724 -0.4704   -1.6843 -0.9724 -0.4704
H6 0.0000 -1.0374 2.5026   0.0000 -1.0374 2.5026
H7 0.8984 0.5187 2.5026   0.8984 0.5187 2.5026
H8 -0.8984 0.5187 2.5026   -0.8984 0.5187 2.5026
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8623 2.0794 2.0794 2.0794 2.4659 2.4659 2.4659
C2 1.8623 3.2455 3.2455 3.2455 1.1030 1.1030 1.1030
Cl3 2.0794 3.2455 3.3685 3.3685 4.2110 3.4176 3.4176
Cl4 2.0794 3.2455 3.3685 3.3685 3.4176 3.4176 4.2110
Cl5 2.0794 3.2455 3.3685 3.3685 3.4176 4.2110 3.4176
H6 2.4659 1.1030 4.2110 3.4176 3.4176 1.7967 1.7967
H7 2.4659 1.1030 3.4176 3.4176 4.2110 1.7967 1.7967
H8 2.4659 1.1030 3.4176 4.2110 3.4176 1.7967 1.7967
Maximum atom distance is 4.2110Å between atoms Cl3 and H6.
picture of methyltrichlorosilane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Si1 Cl3 110.728 C2 Si1 Cl4 110.728
C2 Si1 Cl5 110.728 Cl3 Si1 Cl4 108.186
Cl3 Si1 Cl5 108.186 Cl4 Si1 Cl5 108.186
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 109.864 Si1 C2 H7 109.864
Si1 C2 H8 109.864 H6 C2 H7 109.075
H6 C2 H8 109.075 H7 C2 H8 109.075

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