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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-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0507 |
0.0181 |
0.0000 |
|
-0.0184 |
0.0473 |
0.0181 |
| C2 |
0.9542 |
-1.2508 |
0.0000 |
|
-0.3455 |
0.8894 |
-1.2508 |
| O3 |
0.5150 |
-2.4055 |
0.0000 |
|
-0.1865 |
0.4800 |
-2.4055 |
| Cl4 |
-1.7463 |
-0.3789 |
0.0000 |
|
0.6324 |
-1.6278 |
-0.3789 |
| Cl5 |
0.5150 |
1.0026 |
1.5318 |
|
1.2413 |
1.0347 |
1.0026 |
| Cl6 |
0.5150 |
1.0026 |
-1.5318 |
|
-1.6143 |
-0.0747 |
1.0026 |
| H7 |
2.0291 |
-1.0067 |
0.0000 |
|
-0.7348 |
1.8914 |
-1.0067 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5577 |
2.4677 |
1.8404 |
1.8791 |
1.8791 |
2.2281 |
| C2 |
1.5577 |
|
1.2354 |
2.8378 |
2.7599 |
2.7599 |
1.1023 |
| O3 |
2.4677 |
1.2354 |
| 3.0366 |
3.7365 |
3.7365 |
2.0614 |
| Cl4 |
1.8404 |
2.8378 |
3.0366 |
| 3.0607 |
3.0607 |
3.8273 |
| Cl5 |
1.8791 |
2.7599 |
3.7365 |
3.0607 |
| 3.0635 |
2.9455 |
| Cl6 |
1.8791 |
2.7599 |
3.7365 |
3.0607 |
3.0635 |
| 2.9455 |
| H7 |
2.2281 |
1.1023 |
2.0614 |
3.8273 |
2.9455 |
2.9455 |
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Maximum atom distance is 3.8273Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.726 |
|
C2 |
C1 |
Cl4 |
112.993 |
|
C2 |
C1 |
Cl5 |
106.468 |
|
C2 |
C1 |
Cl6 |
106.468 |
|
Cl4 |
C1 |
Cl5 |
110.748 |
|
Cl4 |
C1 |
Cl6 |
110.748 |
|
Cl5 |
C1 |
Cl6 |
109.208 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.658 |
|
O3 |
C2 |
H7 |
123.616 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.