|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SiCl3CH3 (methyltrichlorosilane)
1A1 C3V
1910171554
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3 INChIKey=JLUFWMXJHAVVNN-UHFFFAOYSA-N
mPW1PW91/6-31G(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 |
0.2590 |
|
0.0000 |
-0.0000 |
0.2590 |
| C2 |
0.0000 |
0.0000 |
2.1038 |
|
0.0000 |
-0.0000 |
2.1038 |
| Cl3 |
0.0000 |
1.9137 |
-0.4643 |
|
0.0000 |
1.9137 |
-0.4643 |
| Cl4 |
1.6573 |
-0.9568 |
-0.4643 |
|
1.6573 |
-0.9568 |
-0.4643 |
| Cl5 |
-1.6573 |
-0.9568 |
-0.4643 |
|
-1.6573 |
-0.9568 |
-0.4643 |
| H6 |
0.0000 |
-1.0263 |
2.4772 |
|
0.0000 |
-1.0263 |
2.4772 |
| H7 |
0.8888 |
0.5132 |
2.4772 |
|
0.8888 |
0.5132 |
2.4772 |
| H8 |
-0.8888 |
0.5132 |
2.4772 |
|
-0.8888 |
0.5132 |
2.4772 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| Si1 |
| 1.8448 |
2.0458 |
2.0458 |
2.0458 |
2.4441 |
2.4441 |
2.4441 |
| C2 |
1.8448 |
| 3.2028 |
3.2028 |
3.2028 |
1.0921 |
1.0921 |
1.0921 |
| Cl3 |
2.0458 |
3.2028 |
| 3.3146 |
3.3146 |
4.1589 |
3.3770 |
3.3770 |
| Cl4 |
2.0458 |
3.2028 |
3.3146 |
| 3.3146 |
3.3770 |
3.3770 |
4.1589 |
| Cl5 |
2.0458 |
3.2028 |
3.3146 |
3.3146 |
| 3.3770 |
4.1589 |
3.3770 |
| H6 |
2.4441 |
1.0921 |
4.1589 |
3.3770 |
3.3770 |
| 1.7776 |
1.7776 |
| H7 |
2.4441 |
1.0921 |
3.3770 |
3.3770 |
4.1589 |
1.7776 |
| 1.7776 |
| H8 |
2.4441 |
1.0921 |
3.3770 |
4.1589 |
3.3770 |
1.7776 |
1.7776 |
|
Maximum atom distance is 4.1589Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
Cl3 |
110.706 |
|
C2 |
Si1 |
Cl4 |
110.706 |
|
C2 |
Si1 |
Cl5 |
110.706 |
|
Cl3 |
Si1 |
Cl4 |
108.209 |
|
Cl3 |
Si1 |
Cl5 |
108.209 |
|
Cl4 |
Si1 |
Cl5 |
108.209 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
H6 |
109.990 |
|
Si1 |
C2 |
H7 |
109.990 |
|
Si1 |
C2 |
H8 |
109.990 |
|
H6 |
C2 |
H7 |
108.948 |
|
H6 |
C2 |
H8 |
108.948 |
|
H7 |
C2 |
H8 |
108.948 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.