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

B97D3/6-31+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 0.2549   0.0000 0.0000 0.2549
C2 0.0000 0.0000 2.1179   0.0000 0.0000 2.1179
Cl3 0.0000 1.9415 -0.4658   1.9415 -0.0000 -0.4658
Cl4 1.6814 -0.9707 -0.4658   -0.9707 1.6814 -0.4658
Cl5 -1.6814 -0.9707 -0.4658   -0.9707 -1.6814 -0.4658
H6 0.0000 -1.0317 2.4927   -1.0317 0.0000 2.4927
H7 0.8935 0.5158 2.4927   0.5158 0.8935 2.4927
H8 -0.8935 0.5158 2.4927   0.5158 -0.8935 2.4927
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8630 2.0709 2.0709 2.0709 2.4641 2.4641 2.4641
C2 1.8630 3.2318 3.2318 3.2318 1.0976 1.0976 1.0976
Cl3 2.0709 3.2318 3.3627 3.3627 4.1943 3.4034 3.4034
Cl4 2.0709 3.2318 3.3627 3.3627 3.4034 3.4034 4.1943
Cl5 2.0709 3.2318 3.3627 3.3627 3.4034 4.1943 3.4034
H6 2.4641 1.0976 4.1943 3.4034 3.4034 1.7869 1.7869
H7 2.4641 1.0976 3.4034 3.4034 4.1943 1.7869 1.7869
H8 2.4641 1.0976 3.4034 4.1943 3.4034 1.7869 1.7869
Maximum atom distance is 4.1943Å 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 110.296 C2 Si1 Cl4 110.296
C2 Si1 Cl5 110.296 Cl3 Si1 Cl4 108.634
Cl3 Si1 Cl5 108.634 Cl4 Si1 Cl5 108.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.102 Si1 C2 H7 110.102
Si1 C2 H8 110.102 H6 C2 H7 108.833
H6 C2 H8 108.833 H7 C2 H8 108.833

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