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

CID/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2466   0.0000 0.0000 0.2466
C2 0.0000 0.0000 2.0975   0.0000 0.0000 2.0975
Cl3 0.0000 1.9037 -0.4604   1.9037 -0.0000 -0.4603
Cl4 1.6487 -0.9519 -0.4604   -0.9519 1.6487 -0.4604
Cl5 -1.6487 -0.9519 -0.4604   -0.9519 -1.6487 -0.4603
H6 0.0000 -1.0241 2.4801   -1.0241 0.0000 2.4801
H7 0.8869 0.5120 2.4801   0.5120 0.8869 2.4801
H8 -0.8869 0.5120 2.4801   0.5120 -0.8869 2.4801
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8510 2.0307 2.0307 2.0307 2.4571 2.4571 2.4571
C2 1.8510 3.1886 3.1886 3.1886 1.0932 1.0932 1.0932
Cl3 2.0307 3.1886 3.2973 3.2973 4.1495 3.3719 3.3719
Cl4 2.0307 3.1886 3.2973 3.2973 3.3719 3.3719 4.1495
Cl5 2.0307 3.1886 3.2973 3.2973 3.3719 4.1495 3.3719
H6 2.4571 1.0932 4.1495 3.3719 3.3719 1.7738 1.7738
H7 2.4571 1.0932 3.3719 3.3719 4.1495 1.7738 1.7738
H8 2.4571 1.0932 3.3719 4.1495 3.3719 1.7738 1.7738
Maximum atom distance is 4.1495Å 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 110.372 C2 Si1 Cl4 110.372
C2 Si1 Cl5 110.372 Cl3 Si1 Cl4 108.555
Cl3 Si1 Cl5 108.555 Cl4 Si1 Cl5 108.555
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.483 Si1 C2 H7 110.483
Si1 C2 H8 110.483 H6 C2 H7 108.440
H6 C2 H8 108.440 H7 C2 H8 108.440

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