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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0694 |
0.0392 |
0.0000 |
|
-0.0252 |
0.0646 |
0.0392 |
| C2 |
0.9766 |
-1.2866 |
0.0000 |
|
-0.3549 |
0.9099 |
-1.2866 |
| O3 |
0.4981 |
-2.4339 |
0.0000 |
|
-0.1810 |
0.4641 |
-2.4339 |
| Cl4 |
-1.7215 |
-0.3991 |
0.0000 |
|
0.6255 |
-1.6038 |
-0.3991 |
| Cl5 |
0.4981 |
1.0224 |
1.5187 |
|
1.2339 |
1.0159 |
1.0224 |
| Cl6 |
0.4981 |
1.0224 |
-1.5187 |
|
-1.5959 |
-0.0878 |
1.0224 |
| H7 |
2.0682 |
-1.0223 |
0.0000 |
|
-0.7515 |
1.9268 |
-1.0223 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
| 1.6065 |
2.5101 |
1.8437 |
1.8593 |
1.8593 |
2.2632 |
| C2 |
1.6065 |
|
1.2431 |
2.8403 |
2.8049 |
2.8049 |
1.1232 |
| O3 |
2.5101 |
1.2431 |
| 3.0112 |
3.7753 |
3.7753 |
2.1114 |
| Cl4 |
1.8437 |
2.8403 |
3.0112 |
| 3.0420 |
3.0420 |
3.8406 |
| Cl5 |
1.8593 |
2.8049 |
3.7753 |
3.0420 |
| 3.0375 |
2.9921 |
| Cl6 |
1.8593 |
2.8049 |
3.7753 |
3.0420 |
3.0375 |
| 2.9921 |
| H7 |
2.2632 |
1.1232 |
2.1114 |
3.8406 |
2.9921 |
2.9921 |
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Maximum atom distance is 3.8406Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.979 |
|
C2 |
C1 |
Cl4 |
110.631 |
|
C2 |
C1 |
Cl5 |
107.829 |
|
C2 |
C1 |
Cl6 |
107.829 |
|
Cl4 |
C1 |
Cl5 |
110.469 |
|
Cl4 |
C1 |
Cl6 |
110.469 |
|
Cl5 |
C1 |
Cl6 |
109.535 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.769 |
|
O3 |
C2 |
H7 |
126.252 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.