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

wB97X-D/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2532   0.0000 0.0000 0.2532
C2 0.0000 0.0000 2.1061   0.0000 0.0000 2.1061
Cl3 0.0000 1.9207 -0.4634   0.0000 1.9207 -0.4634
Cl4 1.6634 -0.9604 -0.4634   1.6634 -0.9604 -0.4634
Cl5 -1.6634 -0.9604 -0.4634   -1.6634 -0.9604 -0.4634
H6 0.0000 -1.0274 2.4838   0.0000 -1.0274 2.4838
H7 0.8897 0.5137 2.4838   0.8897 0.5137 2.4838
H8 -0.8897 0.5137 2.4838   -0.8897 0.5137 2.4838
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8529 2.0500 2.0500 2.0500 2.4558 2.4558 2.4558
C2 1.8529 3.2080 3.2080 3.2080 1.0946 1.0946 1.0946
Cl3 2.0500 3.2080 3.3268 3.3268 4.1686 3.3848 3.3848
Cl4 2.0500 3.2080 3.3268 3.3268 3.3848 3.3848 4.1686
Cl5 2.0500 3.2080 3.3268 3.3268 3.3848 4.1686 3.3848
H6 2.4558 1.0946 4.1686 3.3848 3.3848 1.7795 1.7795
H7 2.4558 1.0946 3.3848 3.3848 4.1686 1.7795 1.7795
H8 2.4558 1.0946 3.3848 4.1686 3.3848 1.7795 1.7795
Maximum atom distance is 4.1686Å 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 110.459 C2 Si1 Cl4 110.459
C2 Si1 Cl5 110.459 Cl3 Si1 Cl4 108.466
Cl3 Si1 Cl5 108.466 Cl4 Si1 Cl5 108.466
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.186 Si1 C2 H7 110.186
Si1 C2 H8 110.186 H6 C2 H7 108.748
H6 C2 H8 108.748 H7 C2 H8 108.748

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