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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
CCSD/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 |
0.2655 |
|
0.0000 |
0.0000 |
0.2655 |
C2 |
0.0000 |
0.0000 |
2.1278 |
|
0.0000 |
0.0000 |
2.1278 |
Cl3 |
0.0000 |
1.9448 |
-0.4704 |
|
0.0000 |
1.9448 |
-0.4704 |
Cl4 |
1.6843 |
-0.9724 |
-0.4704 |
|
1.6843 |
-0.9724 |
-0.4704 |
Cl5 |
-1.6843 |
-0.9724 |
-0.4704 |
|
-1.6843 |
-0.9724 |
-0.4704 |
H6 |
0.0000 |
-1.0374 |
2.5026 |
|
0.0000 |
-1.0374 |
2.5026 |
H7 |
0.8984 |
0.5187 |
2.5026 |
|
0.8984 |
0.5187 |
2.5026 |
H8 |
-0.8984 |
0.5187 |
2.5026 |
|
-0.8984 |
0.5187 |
2.5026 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
Si1 |
| 1.8623 |
2.0794 |
2.0794 |
2.0794 |
2.4659 |
2.4659 |
2.4659 |
C2 |
1.8623 |
| 3.2455 |
3.2455 |
3.2455 |
1.1030 |
1.1030 |
1.1030 |
Cl3 |
2.0794 |
3.2455 |
| 3.3685 |
3.3685 |
4.2110 |
3.4176 |
3.4176 |
Cl4 |
2.0794 |
3.2455 |
3.3685 |
| 3.3685 |
3.4176 |
3.4176 |
4.2110 |
Cl5 |
2.0794 |
3.2455 |
3.3685 |
3.3685 |
| 3.4176 |
4.2110 |
3.4176 |
H6 |
2.4659 |
1.1030 |
4.2110 |
3.4176 |
3.4176 |
| 1.7967 |
1.7967 |
H7 |
2.4659 |
1.1030 |
3.4176 |
3.4176 |
4.2110 |
1.7967 |
| 1.7967 |
H8 |
2.4659 |
1.1030 |
3.4176 |
4.2110 |
3.4176 |
1.7967 |
1.7967 |
|
Maximum atom distance is 4.2110Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
Si1 |
Cl3 |
110.728 |
|
C2 |
Si1 |
Cl4 |
110.728 |
C2 |
Si1 |
Cl5 |
110.728 |
|
Cl3 |
Si1 |
Cl4 |
108.186 |
Cl3 |
Si1 |
Cl5 |
108.186 |
|
Cl4 |
Si1 |
Cl5 |
108.186 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
H6 |
109.864 |
|
Si1 |
C2 |
H7 |
109.864 |
Si1 |
C2 |
H8 |
109.864 |
|
H6 |
C2 |
H7 |
109.075 |
H6 |
C2 |
H8 |
109.075 |
|
H7 |
C2 |
H8 |
109.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.