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

MP4=FULL/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Si1 0.0000 0.0000 0.2570   0.0000 0.0000 0.2570
C2 0.0000 0.0000 2.1187   0.0000 0.0000 2.1187
Cl3 0.0000 1.9399 -0.4666   0.0000 1.9399 -0.4666
Cl4 1.6800 -0.9699 -0.4666   1.6800 -0.9699 -0.4666
Cl5 -1.6800 -0.9699 -0.4666   -1.6800 -0.9699 -0.4666
H6 0.0000 -1.0382 2.4953   0.0000 -1.0382 2.4953
H7 0.8991 0.5191 2.4953   0.8991 0.5191 2.4953
H8 -0.8991 0.5191 2.4953   -0.8991 0.5191 2.4953
Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si1 1.8617 2.0705 2.0705 2.0705 2.4674 2.4674 2.4674
C2 1.8617 3.2322 3.2322 3.2322 1.1043 1.1043 1.1043
Cl3 2.0705 3.2322 3.3600 3.3600 4.2002 3.4059 3.4059
Cl4 2.0705 3.2322 3.3600 3.3600 3.4059 3.4059 4.2002
Cl5 2.0705 3.2322 3.3600 3.3600 3.4059 4.2002 3.4059
H6 2.4674 1.1043 4.2002 3.4059 3.4059 1.7981 1.7981
H7 2.4674 1.1043 3.4059 3.4059 4.2002 1.7981 1.7981
H8 2.4674 1.1043 3.4059 4.2002 3.4059 1.7981 1.7981
Maximum atom distance is 4.2002Å 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 110.456 C2 Si1 Cl4 110.456
C2 Si1 Cl5 110.456 Cl3 Si1 Cl4 108.469
Cl3 Si1 Cl5 108.469 Cl4 Si1 Cl5 108.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Si1 C2 H6 109.938 Si1 C2 H7 109.938
Si1 C2 H8 109.938 H6 C2 H7 109.001
H6 C2 H8 109.001 H7 C2 H8 109.001

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