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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 CCl3CHO (trichloroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H INChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0333 |
0.0387 |
0.0000 |
|
-0.0136 |
0.0304 |
0.0387 |
| C2 |
0.9294 |
-1.2392 |
0.0000 |
|
-0.3808 |
0.8478 |
-1.2392 |
| O3 |
0.5013 |
-2.3662 |
0.0000 |
|
-0.2054 |
0.4573 |
-2.3662 |
| Cl4 |
-1.6965 |
-0.3404 |
0.0000 |
|
0.6951 |
-1.5475 |
-0.3404 |
| Cl5 |
0.5013 |
0.9676 |
1.4845 |
|
1.1488 |
1.0655 |
0.9676 |
| Cl6 |
0.5013 |
0.9676 |
-1.4845 |
|
-1.5596 |
-0.1510 |
0.9676 |
| H7 |
2.0091 |
-0.9796 |
0.0000 |
|
-0.8232 |
1.8327 |
-0.9796 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5607 |
2.4500 |
1.7708 |
1.8126 |
1.8126 |
2.2227 |
| C2 |
1.5607 |
|
1.2056 |
2.7754 |
2.6939 |
2.6939 |
1.1105 |
| O3 |
2.4500 |
1.2056 |
| 2.9890 |
3.6494 |
3.6494 |
2.0485 |
| Cl4 |
1.7708 |
2.7754 |
2.9890 |
| 2.9572 |
2.9572 |
3.7603 |
| Cl5 |
1.8126 |
2.6939 |
3.6494 |
2.9572 |
| 2.9690 |
2.8756 |
| Cl6 |
1.8126 |
2.6939 |
3.6494 |
2.9572 |
2.9690 |
| 2.8756 |
| H7 |
2.2227 |
1.1105 |
2.0485 |
3.7603 |
2.8756 |
2.8756 |
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Maximum atom distance is 3.7603Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.595 |
|
C2 |
C1 |
Cl4 |
111.901 |
|
C2 |
C1 |
Cl5 |
105.756 |
|
C2 |
C1 |
Cl6 |
105.756 |
|
Cl4 |
C1 |
Cl5 |
111.360 |
|
Cl4 |
C1 |
Cl6 |
111.360 |
|
Cl5 |
C1 |
Cl6 |
110.430 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.207 |
|
O3 |
C2 |
H7 |
124.198 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.