|
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
B97D3/6-311G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.2568 |
|
0.0000 |
-0.0000 |
0.2568 |
C2 |
0.0000 |
0.0000 |
2.1134 |
|
0.0000 |
-0.0000 |
2.1134 |
Cl3 |
0.0000 |
1.9352 |
-0.4655 |
|
0.0000 |
1.9352 |
-0.4655 |
Cl4 |
1.6759 |
-0.9676 |
-0.4655 |
|
1.6759 |
-0.9676 |
-0.4655 |
Cl5 |
-1.6759 |
-0.9676 |
-0.4655 |
|
-1.6759 |
-0.9676 |
-0.4655 |
H6 |
0.0000 |
-1.0305 |
2.4876 |
|
0.0000 |
-1.0305 |
2.4876 |
H7 |
0.8925 |
0.5153 |
2.4876 |
|
0.8925 |
0.5153 |
2.4876 |
H8 |
-0.8925 |
0.5153 |
2.4876 |
|
-0.8925 |
0.5153 |
2.4876 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
Si1 |
| 1.8566 |
2.0656 |
2.0656 |
2.0656 |
2.4573 |
2.4573 |
2.4573 |
C2 |
1.8566 |
| 3.2242 |
3.2242 |
3.2242 |
1.0964 |
1.0963 |
1.0963 |
Cl3 |
2.0656 |
3.2242 |
| 3.3518 |
3.3518 |
4.1852 |
3.3960 |
3.3960 |
Cl4 |
2.0656 |
3.2242 |
3.3518 |
| 3.3518 |
3.3960 |
3.3960 |
4.1852 |
Cl5 |
2.0656 |
3.2242 |
3.3518 |
3.3518 |
| 3.3960 |
4.1852 |
3.3960 |
H6 |
2.4573 |
1.0964 |
4.1852 |
3.3960 |
3.3960 |
| 1.7849 |
1.7849 |
H7 |
2.4573 |
1.0963 |
3.3960 |
3.3960 |
4.1852 |
1.7849 |
| 1.7849 |
H8 |
2.4573 |
1.0963 |
3.3960 |
4.1852 |
3.3960 |
1.7849 |
1.7849 |
|
Maximum atom distance is 4.1852Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
Si1 |
Cl3 |
110.402 |
|
C2 |
Si1 |
Cl4 |
110.402 |
C2 |
Si1 |
Cl5 |
110.402 |
|
Cl3 |
Si1 |
Cl4 |
108.524 |
Cl3 |
Si1 |
Cl5 |
108.524 |
|
Cl4 |
Si1 |
Cl5 |
108.524 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
H6 |
110.053 |
|
Si1 |
C2 |
H7 |
110.053 |
Si1 |
C2 |
H8 |
110.053 |
|
H6 |
C2 |
H7 |
108.884 |
H6 |
C2 |
H8 |
108.884 |
|
H7 |
C2 |
H8 |
108.884 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.