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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/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0478 |
0.0150 |
0.0000 |
|
-0.0177 |
0.0444 |
0.0150 |
C2 |
0.9416 |
-1.2453 |
0.0000 |
|
-0.3482 |
0.8748 |
-1.2453 |
O3 |
0.5133 |
-2.3974 |
0.0000 |
|
-0.1898 |
0.4769 |
-2.3974 |
Cl4 |
-1.7359 |
-0.3644 |
0.0000 |
|
0.6420 |
-1.6128 |
-0.3644 |
Cl5 |
0.5133 |
0.9925 |
1.5190 |
|
1.2214 |
1.0387 |
0.9925 |
Cl6 |
0.5133 |
0.9925 |
-1.5190 |
|
-1.6011 |
-0.0848 |
0.9925 |
H7 |
2.0148 |
-0.9894 |
0.0000 |
|
-0.7451 |
1.8720 |
-0.9894 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
C1 |
|
1.5451 |
2.4569 |
1.8236 |
1.8653 |
1.8653 |
2.2087 |
C2 |
1.5451 |
|
1.2291 |
2.8186 |
2.7383 |
2.7383 |
1.1034 |
O3 |
2.4569 |
1.2291 |
| 3.0318 |
3.7146 |
3.7146 |
2.0584 |
Cl4 |
1.8236 |
2.8186 |
3.0318 |
| 3.0344 |
3.0344 |
3.8024 |
Cl5 |
1.8653 |
2.7383 |
3.7146 |
3.0344 |
| 3.0379 |
2.9137 |
Cl6 |
1.8653 |
2.7383 |
3.7146 |
3.0344 |
3.0379 |
| 2.9137 |
H7 |
2.2087 |
1.1034 |
2.0584 |
3.8024 |
2.9137 |
2.9137 |
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Maximum atom distance is 3.8024Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
124.266 |
|
C2 |
C1 |
Cl4 |
113.332 |
C2 |
C1 |
Cl5 |
106.443 |
|
C2 |
C1 |
Cl6 |
106.443 |
Cl4 |
C1 |
Cl5 |
110.681 |
|
Cl4 |
C1 |
Cl6 |
110.681 |
Cl5 |
C1 |
Cl6 |
109.040 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.933 |
|
O3 |
C2 |
H7 |
123.801 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.