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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0418 |
0.0409 |
0.0000 |
|
-0.0152 |
0.0389 |
0.0409 |
| C2 |
0.9241 |
-1.2265 |
0.0000 |
|
-0.3363 |
0.8607 |
-1.2265 |
| O3 |
0.4903 |
-2.3364 |
0.0000 |
|
-0.1784 |
0.4567 |
-2.3364 |
| Cl4 |
-1.6704 |
-0.3525 |
0.0000 |
|
0.6079 |
-1.5559 |
-0.3525 |
| Cl5 |
0.4903 |
0.9637 |
1.4620 |
|
1.1833 |
0.9888 |
0.9637 |
| Cl6 |
0.4903 |
0.9637 |
-1.4620 |
|
-1.5402 |
-0.0753 |
0.9637 |
| H7 |
2.0071 |
-0.9692 |
0.0000 |
|
-0.7304 |
1.8694 |
-0.9692 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5442 |
2.4192 |
1.7568 |
1.7861 |
1.7861 |
2.2096 |
| C2 |
1.5442 |
|
1.1916 |
2.7378 |
2.6688 |
2.6688 |
1.1131 |
| O3 |
2.4192 |
1.1916 |
| 2.9334 |
3.6095 |
3.6095 |
2.0420 |
| Cl4 |
1.7568 |
2.7378 |
2.9334 |
| 2.9221 |
2.9221 |
3.7288 |
| Cl5 |
1.7861 |
2.6688 |
3.6095 |
2.9221 |
| 2.9240 |
2.8590 |
| Cl6 |
1.7861 |
2.6688 |
3.6095 |
2.9221 |
2.9240 |
| 2.8590 |
| H7 |
2.2096 |
1.1131 |
2.0420 |
3.7288 |
2.8590 |
2.8590 |
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Maximum atom distance is 3.7288Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.809 |
|
C2 |
C1 |
Cl4 |
111.907 |
|
C2 |
C1 |
Cl5 |
106.294 |
|
C2 |
C1 |
Cl6 |
106.294 |
|
Cl4 |
C1 |
Cl5 |
111.127 |
|
Cl4 |
C1 |
Cl6 |
111.127 |
|
Cl5 |
C1 |
Cl6 |
109.873 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.477 |
|
O3 |
C2 |
H7 |
124.714 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.