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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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Geometry for SiCl3CH3 (methyltrichlorosilane)
1A1 C3V
1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N
mPW1PW91/aug-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 |
0.2698 |
|
0.0000 |
0.0000 |
0.2698 |
| C2 |
0.0000 |
0.0000 |
2.1215 |
|
0.0000 |
0.0000 |
2.1215 |
| Cl3 |
0.0000 |
1.9323 |
-0.4703 |
|
1.9323 |
0.0000 |
-0.4703 |
| Cl4 |
1.6734 |
-0.9662 |
-0.4703 |
|
-0.9662 |
1.6734 |
-0.4703 |
| Cl5 |
-1.6734 |
-0.9662 |
-0.4703 |
|
-0.9662 |
-1.6734 |
-0.4703 |
| H6 |
0.0000 |
-1.0318 |
2.4925 |
|
-1.0318 |
0.0000 |
2.4925 |
| H7 |
0.8935 |
0.5159 |
2.4925 |
|
0.5159 |
0.8935 |
2.4925 |
| H8 |
-0.8935 |
0.5159 |
2.4925 |
|
0.5159 |
-0.8935 |
2.4925 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.8517 |
2.0692 |
2.0692 |
2.0692 |
2.4505 |
2.4505 |
2.4505 |
| C2 |
1.8517 |
| 3.2328 |
3.2328 |
3.2328 |
1.0964 |
1.0964 |
1.0964 |
| Cl3 |
2.0692 |
3.2328 |
| 3.3469 |
3.3469 |
4.1909 |
3.4033 |
3.4033 |
| Cl4 |
2.0692 |
3.2328 |
3.3469 |
| 3.3469 |
3.4033 |
3.4033 |
4.1909 |
| Cl5 |
2.0692 |
3.2328 |
3.3469 |
3.3469 |
| 3.4033 |
4.1909 |
3.4033 |
| H6 |
2.4505 |
1.0964 |
4.1909 |
3.4033 |
3.4033 |
| 1.7871 |
1.7871 |
| H7 |
2.4505 |
1.0964 |
3.4033 |
3.4033 |
4.1909 |
1.7871 |
| 1.7871 |
| H8 |
2.4505 |
1.0964 |
3.4033 |
4.1909 |
3.4033 |
1.7871 |
1.7871 |
|
Maximum atom distance is 4.1909Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.956 |
|
C2 |
Si1 |
Cl4 |
110.956 |
|
C2 |
Si1 |
Cl5 |
110.956 |
|
Cl3 |
Si1 |
Cl4 |
107.946 |
|
Cl3 |
Si1 |
Cl5 |
107.946 |
|
Cl4 |
Si1 |
Cl5 |
107.946 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
109.776 |
|
Si1 |
C2 |
H7 |
109.776 |
|
Si1 |
C2 |
H8 |
109.776 |
|
H6 |
C2 |
H7 |
109.165 |
|
H6 |
C2 |
H8 |
109.165 |
|
H7 |
C2 |
H8 |
109.165 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.