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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0413 |
0.0412 |
0.0000 |
|
-0.0148 |
0.0385 |
0.0412 |
| C2 |
0.9219 |
-1.2319 |
0.0000 |
|
-0.3306 |
0.8606 |
-1.2319 |
| O3 |
0.4916 |
-2.3360 |
0.0000 |
|
-0.1763 |
0.4589 |
-2.3360 |
| Cl4 |
-1.6719 |
-0.3407 |
0.0000 |
|
0.5995 |
-1.5607 |
-0.3407 |
| Cl5 |
0.4916 |
0.9591 |
1.4576 |
|
1.1844 |
0.9815 |
0.9591 |
| Cl6 |
0.4916 |
0.9591 |
-1.4576 |
|
-1.5369 |
-0.0638 |
0.9591 |
| H7 |
1.9972 |
-0.9861 |
0.0000 |
|
-0.7162 |
1.8644 |
-0.9861 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5479 |
2.4195 |
1.7551 |
1.7805 |
1.7805 |
2.2093 |
| C2 |
1.5479 |
|
1.1850 |
2.7426 |
2.6665 |
2.6665 |
1.1031 |
| O3 |
2.4195 |
1.1850 |
| 2.9431 |
3.6031 |
3.6031 |
2.0222 |
| Cl4 |
1.7551 |
2.7426 |
2.9431 |
| 2.9145 |
2.9145 |
3.7254 |
| Cl5 |
1.7805 |
2.6665 |
3.6031 |
2.9145 |
| 2.9152 |
2.8593 |
| Cl6 |
1.7805 |
2.6665 |
3.6031 |
2.9145 |
2.9152 |
| 2.8593 |
| H7 |
2.2093 |
1.1031 |
2.0222 |
3.7254 |
2.8593 |
2.8593 |
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Maximum atom distance is 3.7254Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.035 |
|
C2 |
C1 |
Cl4 |
112.108 |
|
C2 |
C1 |
Cl5 |
106.268 |
|
C2 |
C1 |
Cl6 |
106.268 |
|
Cl4 |
C1 |
Cl5 |
111.040 |
|
Cl4 |
C1 |
Cl6 |
111.040 |
|
Cl5 |
C1 |
Cl6 |
109.903 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.799 |
|
O3 |
C2 |
H7 |
124.165 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.