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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for SiCl3CH3 (methyltrichlorosilane)
1A1 C3V
1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/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 |
0.2606 |
|
0.0000 |
0.0000 |
0.2606 |
| C2 |
0.0000 |
0.0000 |
2.1122 |
|
0.0000 |
0.0000 |
2.1122 |
| Cl3 |
0.0000 |
1.9267 |
-0.4664 |
|
1.9267 |
-0.0000 |
-0.4664 |
| Cl4 |
1.6686 |
-0.9634 |
-0.4664 |
|
-0.9634 |
1.6686 |
-0.4664 |
| Cl5 |
-1.6686 |
-0.9634 |
-0.4664 |
|
-0.9634 |
-1.6686 |
-0.4664 |
| H6 |
0.0000 |
-1.0269 |
2.4880 |
|
-1.0269 |
0.0000 |
2.4880 |
| H7 |
0.8893 |
0.5135 |
2.4880 |
|
0.5135 |
0.8893 |
2.4880 |
| H8 |
-0.8893 |
0.5135 |
2.4880 |
|
0.5135 |
-0.8893 |
2.4880 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.8517 |
2.0593 |
2.0593 |
2.0593 |
2.4528 |
2.4528 |
2.4528 |
| C2 |
1.8517 |
| 3.2189 |
3.2189 |
3.2189 |
1.0935 |
1.0935 |
1.0935 |
| Cl3 |
2.0593 |
3.2189 |
| 3.3372 |
3.3372 |
4.1776 |
3.3936 |
3.3936 |
| Cl4 |
2.0593 |
3.2189 |
3.3372 |
| 3.3372 |
3.3936 |
3.3936 |
4.1776 |
| Cl5 |
2.0593 |
3.2189 |
3.3372 |
3.3372 |
| 3.3936 |
4.1776 |
3.3936 |
| H6 |
2.4528 |
1.0935 |
4.1776 |
3.3936 |
3.3936 |
| 1.7787 |
1.7787 |
| H7 |
2.4528 |
1.0935 |
3.3936 |
3.3936 |
4.1776 |
1.7787 |
| 1.7787 |
| H8 |
2.4528 |
1.0935 |
3.3936 |
4.1776 |
3.3936 |
1.7787 |
1.7787 |
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Maximum atom distance is 4.1776Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.564 |
|
C2 |
Si1 |
Cl4 |
110.564 |
|
C2 |
Si1 |
Cl5 |
110.564 |
|
Cl3 |
Si1 |
Cl4 |
108.356 |
|
Cl3 |
Si1 |
Cl5 |
108.356 |
|
Cl4 |
Si1 |
Cl5 |
108.356 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
110.131 |
|
Si1 |
C2 |
H7 |
110.131 |
|
Si1 |
C2 |
H8 |
110.131 |
|
H6 |
C2 |
H7 |
108.803 |
|
H6 |
C2 |
H8 |
108.803 |
|
H7 |
C2 |
H8 |
108.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.