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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.2632 |
|
0.0000 |
-0.0000 |
0.2632 |
C2 |
0.0000 |
0.0000 |
2.1176 |
|
0.0000 |
-0.0000 |
2.1176 |
Cl3 |
0.0000 |
1.9298 |
-0.4679 |
|
1.9298 |
0.0000 |
-0.4679 |
Cl4 |
1.6713 |
-0.9649 |
-0.4679 |
|
-0.9649 |
1.6713 |
-0.4679 |
Cl5 |
-1.6713 |
-0.9649 |
-0.4679 |
|
-0.9649 |
-1.6713 |
-0.4679 |
H6 |
0.0000 |
-1.0239 |
2.4906 |
|
-1.0239 |
-0.0000 |
2.4906 |
H7 |
0.8867 |
0.5120 |
2.4906 |
|
0.5120 |
0.8867 |
2.4906 |
H8 |
-0.8867 |
0.5120 |
2.4906 |
|
0.5120 |
-0.8867 |
2.4906 |
Atom - Atom Distances (Å)
|
Si1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
Si1 |
| 1.8544 |
2.0637 |
2.0637 |
2.0637 |
2.4514 |
2.4514 |
2.4514 |
C2 |
1.8544 |
| 3.2263 |
3.2263 |
3.2263 |
1.0897 |
1.0897 |
1.0897 |
Cl3 |
2.0637 |
3.2263 |
| 3.3425 |
3.3425 |
4.1806 |
3.3984 |
3.3984 |
Cl4 |
2.0637 |
3.2263 |
3.3425 |
| 3.3425 |
3.3984 |
3.3984 |
4.1806 |
Cl5 |
2.0637 |
3.2263 |
3.3425 |
3.3425 |
| 3.3984 |
4.1806 |
3.3984 |
H6 |
2.4514 |
1.0897 |
4.1806 |
3.3984 |
3.3984 |
| 1.7735 |
1.7735 |
H7 |
2.4514 |
1.0897 |
3.3984 |
3.3984 |
4.1806 |
1.7735 |
| 1.7735 |
H8 |
2.4514 |
1.0897 |
3.3984 |
4.1806 |
3.3984 |
1.7735 |
1.7735 |
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Maximum atom distance is 4.1806Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
Si1 |
Cl3 |
110.749 |
|
C2 |
Si1 |
Cl4 |
110.749 |
C2 |
Si1 |
Cl5 |
110.749 |
|
Cl3 |
Si1 |
Cl4 |
108.164 |
Cl3 |
Si1 |
Cl5 |
108.164 |
|
Cl4 |
Si1 |
Cl5 |
108.164 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
C2 |
H6 |
110.014 |
|
Si1 |
C2 |
H7 |
110.014 |
Si1 |
C2 |
H8 |
110.014 |
|
H6 |
C2 |
H7 |
108.923 |
H6 |
C2 |
H8 |
108.923 |
|
H7 |
C2 |
H8 |
108.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.