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

CCD/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 0.2491   0.0000 -0.0000 0.2491
C2 0.0000 0.0000 2.1045   0.0000 -0.0000 2.1045
Cl3 0.0000 1.9193 -0.4620   0.0000 1.9193 -0.4620
Cl4 1.6622 -0.9596 -0.4620   1.6622 -0.9596 -0.4620
Cl5 -1.6622 -0.9596 -0.4620   -1.6622 -0.9596 -0.4620
H6 0.0000 -1.0219 2.4823   0.0000 -1.0219 2.4823
H7 0.8850 0.5109 2.4823   0.8850 0.5109 2.4823
H8 -0.8850 0.5109 2.4823   -0.8850 0.5109 2.4823
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8553 2.0468 2.0468 2.0468 2.4558 2.4558 2.4558
C2 1.8553 3.2047 3.2047 3.2047 1.0895 1.0895 1.0895
Cl3 2.0468 3.2047 3.3243 3.3243 4.1616 3.3816 3.3816
Cl4 2.0468 3.2047 3.3243 3.3243 3.3816 3.3816 4.1616
Cl5 2.0468 3.2047 3.3243 3.3243 3.3816 4.1616 3.3816
H6 2.4558 1.0895 4.1616 3.3816 3.3816 1.7699 1.7699
H7 2.4558 1.0895 3.3816 3.3816 4.1616 1.7699 1.7699
H8 2.4558 1.0895 3.3816 4.1616 3.3816 1.7699 1.7699
Maximum atom distance is 4.1616Å 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 110.331 C2 Si1 Cl4 110.331
C2 Si1 Cl5 110.331 Cl3 Si1 Cl4 108.598
Cl3 Si1 Cl5 108.598 Cl4 Si1 Cl5 108.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.292 Si1 C2 H7 110.292
Si1 C2 H8 110.292 H6 C2 H7 108.638
H6 C2 H8 108.638 H7 C2 H8 108.638

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