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

CBS-Q


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2536   0.0000 -0.0000 0.2536
C2 0.0000 0.0000 2.1111   0.0000 -0.0000 2.1111
Cl3 0.0000 1.9172 -0.4645   1.9172 0.0000 -0.4645
Cl4 1.6603 -0.9586 -0.4645   -0.9586 1.6603 -0.4645
Cl5 -1.6603 -0.9586 -0.4645   -0.9586 -1.6603 -0.4645
H6 0.0000 -1.0197 2.4906   -1.0197 -0.0000 2.4906
H7 0.8831 0.5099 2.4906   0.5099 0.8831 2.4906
H8 -0.8831 0.5099 2.4906   0.5099 -0.8831 2.4906
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8576 2.0472 2.0472 2.0472 2.4585 2.4585 2.4585
C2 1.8576 3.2108 3.2108 3.2108 1.0880 1.0880 1.0880
Cl3 2.0472 3.2108 3.3206 3.3206 4.1662 3.3901 3.3901
Cl4 2.0472 3.2108 3.3206 3.3206 3.3901 3.3901 4.1662
Cl5 2.0472 3.2108 3.3206 3.3206 3.3901 4.1662 3.3901
H6 2.4585 1.0880 4.1662 3.3901 3.3901 1.7662 1.7662
H7 2.4585 1.0880 3.3901 3.3901 4.1662 1.7662 1.7662
H8 2.4585 1.0880 3.3901 4.1662 3.3901 1.7662 1.7662
Maximum atom distance is 4.1662Å 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 110.533 C2 Si1 Cl4 110.533
C2 Si1 Cl5 110.533 Cl3 Si1 Cl4 108.389
Cl3 Si1 Cl5 108.389 Cl4 Si1 Cl5 108.389
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.411 Si1 C2 H7 110.411
Si1 C2 H8 110.411 H6 C2 H7 108.516
H6 C2 H8 108.516 H7 C2 H8 108.516

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