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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
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0356 |
0.0392 |
0.0000 |
|
-0.0129 |
0.0332 |
0.0392 |
| C2 |
0.9298 |
-1.2406 |
0.0000 |
|
-0.3365 |
0.8668 |
-1.2406 |
| O3 |
0.4998 |
-2.3651 |
0.0000 |
|
-0.1809 |
0.4660 |
-2.3651 |
| Cl4 |
-1.6939 |
-0.3454 |
0.0000 |
|
0.6130 |
-1.5791 |
-0.3454 |
| Cl5 |
0.4998 |
0.9700 |
1.4844 |
|
1.2029 |
1.0031 |
0.9700 |
| Cl6 |
0.4998 |
0.9700 |
-1.4844 |
|
-1.5647 |
-0.0712 |
0.9700 |
| H7 |
2.0102 |
-0.9783 |
0.0000 |
|
-0.7274 |
1.8740 |
-0.9783 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5613 |
2.4487 |
1.7717 |
1.8126 |
1.8126 |
2.2214 |
| C2 |
1.5613 |
|
1.2039 |
2.7722 |
2.6973 |
2.6973 |
1.1118 |
| O3 |
2.4487 |
1.2039 |
| 2.9819 |
3.6505 |
3.6505 |
2.0505 |
| Cl4 |
1.7717 |
2.7722 |
2.9819 |
| 2.9574 |
2.9574 |
3.7578 |
| Cl5 |
1.8126 |
2.6973 |
3.6505 |
2.9574 |
| 2.9688 |
2.8776 |
| Cl6 |
1.8126 |
2.6973 |
3.6505 |
2.9574 |
2.9688 |
| 2.8776 |
| H7 |
2.2214 |
1.1118 |
2.0505 |
3.7578 |
2.8776 |
2.8776 |
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Maximum atom distance is 3.7578Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.538 |
|
C2 |
C1 |
Cl4 |
111.672 |
|
C2 |
C1 |
Cl5 |
105.888 |
|
C2 |
C1 |
Cl6 |
105.888 |
|
Cl4 |
C1 |
Cl5 |
111.336 |
|
Cl4 |
C1 |
Cl6 |
111.336 |
|
Cl5 |
C1 |
Cl6 |
110.458 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.069 |
|
O3 |
C2 |
H7 |
124.394 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.