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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0373 |
0.0411 |
0.0000 |
|
-0.0145 |
0.0344 |
0.0411 |
| C2 |
0.9375 |
-1.2487 |
0.0000 |
|
-0.3641 |
0.8639 |
-1.2487 |
| O3 |
0.5021 |
-2.3781 |
0.0000 |
|
-0.1950 |
0.4627 |
-2.3781 |
| Cl4 |
-1.7035 |
-0.3460 |
0.0000 |
|
0.6616 |
-1.5698 |
-0.3460 |
| Cl5 |
0.5021 |
0.9750 |
1.4874 |
|
1.1756 |
1.0403 |
0.9750 |
| Cl6 |
0.5021 |
0.9750 |
-1.4874 |
|
-1.5656 |
-0.1150 |
0.9750 |
| H7 |
2.0228 |
-0.9961 |
0.0000 |
|
-0.7856 |
1.8640 |
-0.9961 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5729 |
2.4635 |
1.7834 |
1.8167 |
1.8167 |
2.2400 |
| C2 |
1.5729 |
|
1.2105 |
2.7910 |
2.7105 |
2.7105 |
1.1143 |
| O3 |
2.4635 |
1.2105 |
| 2.9990 |
3.6682 |
3.6682 |
2.0549 |
| Cl4 |
1.7834 |
2.7910 |
2.9990 |
| 2.9702 |
2.9702 |
3.7826 |
| Cl5 |
1.8167 |
2.7105 |
3.6682 |
2.9702 |
| 2.9748 |
2.9000 |
| Cl6 |
1.8167 |
2.7105 |
3.6682 |
2.9702 |
2.9748 |
| 2.9000 |
| H7 |
2.2400 |
1.1143 |
2.0549 |
3.7826 |
2.9000 |
2.9000 |
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Maximum atom distance is 3.7826Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.004 |
|
C2 |
C1 |
Cl4 |
112.374 |
|
C2 |
C1 |
Cl5 |
105.970 |
|
C2 |
C1 |
Cl6 |
105.970 |
|
Cl4 |
C1 |
Cl5 |
111.181 |
|
Cl4 |
C1 |
Cl6 |
111.181 |
|
Cl5 |
C1 |
Cl6 |
109.915 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.807 |
|
O3 |
C2 |
H7 |
124.189 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.