|
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
MP2/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.2916 |
|
0.0000 |
0.0000 |
0.2916 |
| C2 |
0.0000 |
0.0000 |
2.1929 |
|
0.0000 |
0.0000 |
2.1929 |
| Cl3 |
0.0000 |
2.0573 |
-0.4889 |
|
2.0573 |
-0.0000 |
-0.4889 |
| Cl4 |
1.7817 |
-1.0287 |
-0.4889 |
|
-1.0287 |
1.7817 |
-0.4889 |
| Cl5 |
-1.7817 |
-1.0287 |
-0.4889 |
|
-1.0287 |
-1.7817 |
-0.4889 |
| H6 |
0.0000 |
-1.0358 |
2.5648 |
|
-1.0358 |
0.0000 |
2.5648 |
| H7 |
0.8971 |
0.5179 |
2.5648 |
|
0.5179 |
0.8971 |
2.5648 |
| H8 |
-0.8971 |
0.5179 |
2.5648 |
|
0.5179 |
-0.8971 |
2.5648 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.9013 |
2.2004 |
2.2004 |
2.2004 |
2.4981 |
2.4981 |
2.4981 |
| C2 |
1.9013 |
| 3.3800 |
3.3800 |
3.3800 |
1.1006 |
1.1006 |
1.1006 |
| Cl3 |
2.2004 |
3.3800 |
| 3.5634 |
3.5634 |
4.3466 |
3.5355 |
3.5355 |
| Cl4 |
2.2004 |
3.3800 |
3.5634 |
| 3.5634 |
3.5355 |
3.5355 |
4.3466 |
| Cl5 |
2.2004 |
3.3800 |
3.5634 |
3.5634 |
| 3.5355 |
4.3466 |
3.5355 |
| H6 |
2.4981 |
1.1006 |
4.3466 |
3.5355 |
3.5355 |
| 1.7941 |
1.7941 |
| H7 |
2.4981 |
1.1006 |
3.5355 |
3.5355 |
4.3466 |
1.7941 |
| 1.7941 |
| H8 |
2.4981 |
1.1006 |
3.5355 |
4.3466 |
3.5355 |
1.7941 |
1.7941 |
|
Maximum atom distance is 4.3466Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.774 |
|
C2 |
Si1 |
Cl4 |
110.774 |
|
C2 |
Si1 |
Cl5 |
110.774 |
|
Cl3 |
Si1 |
Cl4 |
108.137 |
|
Cl3 |
Si1 |
Cl5 |
108.137 |
|
Cl4 |
Si1 |
Cl5 |
108.137 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
109.752 |
|
Si1 |
C2 |
H7 |
109.752 |
|
Si1 |
C2 |
H8 |
109.752 |
|
H6 |
C2 |
H7 |
109.189 |
|
H6 |
C2 |
H8 |
109.189 |
|
H7 |
C2 |
H8 |
109.189 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.