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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 SiH3CCl3 ((trichloromethyl)silane)
1A1 C3V
1910171554
InChI=1S/CH3Cl3Si/c2-1(3,4)5/h5H3 INChIKey=DWAWYEUJUWLESO-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
1.9137 |
|
1.9137 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0139 |
|
-0.0139 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.4120 |
2.3485 |
|
2.3485 |
-1.4120 |
0.0000 |
| H4 |
1.2228 |
0.7060 |
2.3485 |
|
2.3485 |
0.7060 |
1.2228 |
| H5 |
-1.2228 |
0.7060 |
2.3485 |
|
2.3485 |
0.7060 |
-1.2228 |
| Cl6 |
0.0000 |
1.7538 |
-0.6619 |
|
-0.6619 |
1.7538 |
0.0000 |
| Cl7 |
1.5189 |
-0.8769 |
-0.6619 |
|
-0.6619 |
-0.8769 |
1.5189 |
| Cl8 |
-1.5189 |
-0.8769 |
-0.6619 |
|
-0.6619 |
-0.8769 |
-1.5189 |
Atom - Atom Distances (Å)
| |
Si1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
| Si1 |
| 1.9276 |
1.4774 |
1.4774 |
1.4774 |
3.1160 |
3.1160 |
3.1160 |
| C2 |
1.9276 |
| 2.7522 |
2.7522 |
2.7522 |
1.8697 |
1.8697 |
1.8697 |
| H3 |
1.4774 |
2.7522 |
| 2.4457 |
2.4457 |
4.3686 |
3.4140 |
3.4140 |
| H4 |
1.4774 |
2.7522 |
2.4457 |
| 2.4457 |
3.4140 |
3.4140 |
4.3686 |
| H5 |
1.4774 |
2.7522 |
2.4457 |
2.4457 |
| 3.4140 |
4.3686 |
3.4140 |
| Cl6 |
3.1160 |
1.8697 |
4.3686 |
3.4140 |
3.4140 |
| 3.0377 |
3.0377 |
| Cl7 |
3.1160 |
1.8697 |
3.4140 |
3.4140 |
4.3686 |
3.0377 |
| 3.0377 |
| Cl8 |
3.1160 |
1.8697 |
3.4140 |
4.3686 |
3.4140 |
3.0377 |
3.0377 |
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Maximum atom distance is 4.3686Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Si1 |
C2 |
Cl6 |
110.278 |
|
Si1 |
C2 |
Cl7 |
110.278 |
|
Si1 |
C2 |
Cl8 |
110.278 |
|
Cl6 |
C2 |
Cl7 |
108.653 |
|
Cl6 |
C2 |
Cl8 |
108.653 |
|
Cl7 |
C2 |
Cl8 |
108.653 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Si1 |
H3 |
107.116 |
|
C2 |
Si1 |
H4 |
107.116 |
|
C2 |
Si1 |
H5 |
107.116 |
|
H3 |
Si1 |
H4 |
111.721 |
|
H3 |
Si1 |
H5 |
111.721 |
|
H4 |
Si1 |
H5 |
111.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.