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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
MP2/CEP-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.2575 |
|
0.0000 |
-0.0000 |
0.2575 |
| C2 |
0.0000 |
0.0000 |
2.1231 |
|
0.0000 |
-0.0000 |
2.1231 |
| Cl3 |
0.0000 |
1.9316 |
-0.4672 |
|
0.0000 |
1.9316 |
-0.4672 |
| Cl4 |
1.6728 |
-0.9658 |
-0.4672 |
|
1.6728 |
-0.9658 |
-0.4672 |
| Cl5 |
-1.6728 |
-0.9658 |
-0.4672 |
|
-1.6728 |
-0.9658 |
-0.4672 |
| H6 |
0.0000 |
-1.0380 |
2.4955 |
|
0.0000 |
-1.0380 |
2.4955 |
| H7 |
0.8989 |
0.5190 |
2.4955 |
|
0.8989 |
0.5190 |
2.4955 |
| H8 |
-0.8989 |
0.5190 |
2.4955 |
|
-0.8989 |
0.5190 |
2.4955 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.8656 |
2.0630 |
2.0630 |
2.0630 |
2.4670 |
2.4670 |
2.4670 |
| C2 |
1.8656 |
| 3.2312 |
3.2312 |
3.2312 |
1.1027 |
1.1027 |
1.1027 |
| Cl3 |
2.0630 |
3.2312 |
| 3.3456 |
3.3456 |
4.1947 |
3.4031 |
3.4031 |
| Cl4 |
2.0630 |
3.2312 |
3.3456 |
| 3.3456 |
3.4031 |
3.4031 |
4.1947 |
| Cl5 |
2.0630 |
3.2312 |
3.3456 |
3.3456 |
| 3.4031 |
4.1947 |
3.4031 |
| H6 |
2.4670 |
1.1027 |
4.1947 |
3.4031 |
3.4031 |
| 1.7978 |
1.7978 |
| H7 |
2.4670 |
1.1027 |
3.4031 |
3.4031 |
4.1947 |
1.7978 |
| 1.7978 |
| H8 |
2.4670 |
1.1027 |
3.4031 |
4.1947 |
3.4031 |
1.7978 |
1.7978 |
|
Maximum atom distance is 4.1947Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.565 |
|
C2 |
Si1 |
Cl4 |
110.565 |
|
C2 |
Si1 |
Cl5 |
110.565 |
|
Cl3 |
Si1 |
Cl4 |
108.355 |
|
Cl3 |
Si1 |
Cl5 |
108.355 |
|
Cl4 |
Si1 |
Cl5 |
108.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
109.737 |
|
Si1 |
C2 |
H7 |
109.737 |
|
Si1 |
C2 |
H8 |
109.737 |
|
H6 |
C2 |
H7 |
109.205 |
|
H6 |
C2 |
H8 |
109.205 |
|
H7 |
C2 |
H8 |
109.204 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.