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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
BLYP/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.2648 |
|
0.0000 |
-0.0000 |
0.2648 |
| C2 |
0.0000 |
0.0000 |
2.1403 |
|
0.0000 |
-0.0000 |
2.1403 |
| Cl3 |
0.0000 |
1.9592 |
-0.4724 |
|
0.0000 |
1.9592 |
-0.4724 |
| Cl4 |
1.6967 |
-0.9796 |
-0.4724 |
|
1.6967 |
-0.9796 |
-0.4724 |
| Cl5 |
-1.6967 |
-0.9796 |
-0.4724 |
|
-1.6967 |
-0.9796 |
-0.4724 |
| H6 |
0.0000 |
-1.0311 |
2.5151 |
|
0.0000 |
-1.0311 |
2.5151 |
| H7 |
0.8929 |
0.5155 |
2.5151 |
|
0.8929 |
0.5155 |
2.5151 |
| H8 |
-0.8929 |
0.5155 |
2.5151 |
|
-0.8929 |
0.5155 |
2.5151 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.8756 |
2.0933 |
2.0933 |
2.0933 |
2.4753 |
2.4753 |
2.4753 |
| C2 |
1.8756 |
| 3.2658 |
3.2658 |
3.2658 |
1.0971 |
1.0971 |
1.0971 |
| Cl3 |
2.0933 |
3.2658 |
| 3.3935 |
3.3935 |
4.2270 |
3.4361 |
3.4361 |
| Cl4 |
2.0933 |
3.2658 |
3.3935 |
| 3.3935 |
3.4361 |
3.4361 |
4.2270 |
| Cl5 |
2.0933 |
3.2658 |
3.3935 |
3.3935 |
| 3.4361 |
4.2270 |
3.4361 |
| H6 |
2.4753 |
1.0971 |
4.2270 |
3.4361 |
3.4361 |
| 1.7859 |
1.7859 |
| H7 |
2.4753 |
1.0971 |
3.4361 |
3.4361 |
4.2270 |
1.7859 |
| 1.7859 |
| H8 |
2.4753 |
1.0971 |
3.4361 |
4.2270 |
3.4361 |
1.7859 |
1.7859 |
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Maximum atom distance is 4.2270Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.620 |
|
C2 |
Si1 |
Cl4 |
110.620 |
|
C2 |
Si1 |
Cl5 |
110.620 |
|
Cl3 |
Si1 |
Cl4 |
108.298 |
|
Cl3 |
Si1 |
Cl5 |
108.298 |
|
Cl4 |
Si1 |
Cl5 |
108.298 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
109.975 |
|
Si1 |
C2 |
H7 |
109.975 |
|
Si1 |
C2 |
H8 |
109.975 |
|
H6 |
C2 |
H7 |
108.962 |
|
H6 |
C2 |
H8 |
108.962 |
|
H7 |
C2 |
H8 |
108.962 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.