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Geometry for SiCl3CH3 (methyltrichlorosilane) 1A1 C3V

1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2632   0.0000 -0.0000 0.2632
C2 0.0000 0.0000 2.1176   0.0000 -0.0000 2.1176
Cl3 0.0000 1.9298 -0.4679   1.9298 0.0000 -0.4679
Cl4 1.6713 -0.9649 -0.4679   -0.9649 1.6713 -0.4679
Cl5 -1.6713 -0.9649 -0.4679   -0.9649 -1.6713 -0.4679
H6 0.0000 -1.0239 2.4906   -1.0239 -0.0000 2.4906
H7 0.8867 0.5120 2.4906   0.5120 0.8867 2.4906
H8 -0.8867 0.5120 2.4906   0.5120 -0.8867 2.4906
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8544 2.0637 2.0637 2.0637 2.4514 2.4514 2.4514
C2 1.8544 3.2263 3.2263 3.2263 1.0897 1.0897 1.0897
Cl3 2.0637 3.2263 3.3425 3.3425 4.1806 3.3984 3.3984
Cl4 2.0637 3.2263 3.3425 3.3425 3.3984 3.3984 4.1806
Cl5 2.0637 3.2263 3.3425 3.3425 3.3984 4.1806 3.3984
H6 2.4514 1.0897 4.1806 3.3984 3.3984 1.7735 1.7735
H7 2.4514 1.0897 3.3984 3.3984 4.1806 1.7735 1.7735
H8 2.4514 1.0897 3.3984 4.1806 3.3984 1.7735 1.7735
Maximum atom distance is 4.1806Å 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 110.749 C2 Si1 Cl4 110.749
C2 Si1 Cl5 110.749 Cl3 Si1 Cl4 108.164
Cl3 Si1 Cl5 108.164 Cl4 Si1 Cl5 108.164
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 110.014 Si1 C2 H7 110.014
Si1 C2 H8 110.014 H6 C2 H7 108.923
H6 C2 H8 108.923 H7 C2 H8 108.923

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