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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0448 |
0.0343 |
0.0000 |
|
-0.0159 |
0.0419 |
0.0343 |
| C2 |
0.9164 |
-1.2328 |
0.0000 |
|
-0.3247 |
0.8570 |
-1.2328 |
| O3 |
0.4886 |
-2.3196 |
0.0000 |
|
-0.1731 |
0.4569 |
-2.3196 |
| Cl4 |
-1.6630 |
-0.3289 |
0.0000 |
|
0.5892 |
-1.5551 |
-0.3289 |
| Cl5 |
0.4886 |
0.9512 |
1.4459 |
|
1.1790 |
0.9693 |
0.9512 |
| Cl6 |
0.4886 |
0.9512 |
-1.4459 |
|
-1.5253 |
-0.0554 |
0.9512 |
| H7 |
1.9808 |
-1.0021 |
0.0000 |
|
-0.7018 |
1.8523 |
-1.0021 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5379 |
2.3954 |
1.7459 |
1.7687 |
1.7687 |
2.1960 |
| C2 |
1.5379 |
|
1.1680 |
2.7331 |
2.6539 |
2.6539 |
1.0891 |
| O3 |
2.3954 |
1.1680 |
| 2.9312 |
3.5761 |
3.5761 |
1.9906 |
| Cl4 |
1.7459 |
2.7331 |
2.9312 |
| 2.8912 |
2.8912 |
3.7054 |
| Cl5 |
1.7687 |
2.6539 |
3.5761 |
2.8912 |
| 2.8919 |
2.8518 |
| Cl6 |
1.7687 |
2.6539 |
3.5761 |
2.8912 |
2.8919 |
| 2.8518 |
| H7 |
2.1960 |
1.0891 |
1.9906 |
3.7054 |
2.8518 |
2.8518 |
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Maximum atom distance is 3.7054Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.991 |
|
C2 |
C1 |
Cl4 |
112.515 |
|
C2 |
C1 |
Cl5 |
106.550 |
|
C2 |
C1 |
Cl6 |
106.550 |
|
Cl4 |
C1 |
Cl5 |
110.689 |
|
Cl4 |
C1 |
Cl6 |
110.689 |
|
Cl5 |
C1 |
Cl6 |
109.672 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.294 |
|
O3 |
C2 |
H7 |
123.714 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.