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

mPW1PW91/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2590   0.0000 -0.0000 0.2590
C2 0.0000 0.0000 2.1038   0.0000 -0.0000 2.1038
Cl3 0.0000 1.9137 -0.4643   0.0000 1.9137 -0.4643
Cl4 1.6573 -0.9568 -0.4643   1.6573 -0.9568 -0.4643
Cl5 -1.6573 -0.9568 -0.4643   -1.6573 -0.9568 -0.4643
H6 0.0000 -1.0263 2.4772   0.0000 -1.0263 2.4772
H7 0.8888 0.5132 2.4772   0.8888 0.5132 2.4772
H8 -0.8888 0.5132 2.4772   -0.8888 0.5132 2.4772
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8448 2.0458 2.0458 2.0458 2.4441 2.4441 2.4441
C2 1.8448 3.2028 3.2028 3.2028 1.0921 1.0921 1.0921
Cl3 2.0458 3.2028 3.3146 3.3146 4.1589 3.3770 3.3770
Cl4 2.0458 3.2028 3.3146 3.3146 3.3770 3.3770 4.1589
Cl5 2.0458 3.2028 3.3146 3.3146 3.3770 4.1589 3.3770
H6 2.4441 1.0921 4.1589 3.3770 3.3770 1.7776 1.7776
H7 2.4441 1.0921 3.3770 3.3770 4.1589 1.7776 1.7776
H8 2.4441 1.0921 3.3770 4.1589 3.3770 1.7776 1.7776
Maximum atom distance is 4.1589Å 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 110.706 C2 Si1 Cl4 110.706
C2 Si1 Cl5 110.706 Cl3 Si1 Cl4 108.209
Cl3 Si1 Cl5 108.209 Cl4 Si1 Cl5 108.209
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 109.990 Si1 C2 H7 109.990
Si1 C2 H8 109.990 H6 C2 H7 108.948
H6 C2 H8 108.948 H7 C2 H8 108.948

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