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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0453 |
0.0452 |
0.0000 |
|
-0.0182 |
0.0415 |
0.0452 |
| C2 |
0.9240 |
-1.2230 |
0.0000 |
|
-0.3704 |
0.8466 |
-1.2230 |
| O3 |
0.4877 |
-2.3425 |
0.0000 |
|
-0.1955 |
0.4468 |
-2.3425 |
| Cl4 |
-1.6645 |
-0.3531 |
0.0000 |
|
0.6672 |
-1.5249 |
-0.3531 |
| Cl5 |
0.4877 |
0.9645 |
1.4571 |
|
1.1395 |
1.0308 |
0.9645 |
| Cl6 |
0.4877 |
0.9645 |
-1.4571 |
|
-1.5304 |
-0.1372 |
0.9645 |
| H7 |
1.9965 |
-0.9846 |
0.0000 |
|
-0.8002 |
1.8291 |
-0.9846 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5429 |
2.4283 |
1.7556 |
1.7788 |
1.7788 |
2.2062 |
| C2 |
1.5429 |
|
1.2015 |
2.7308 |
2.6644 |
2.6644 |
1.0986 |
| O3 |
2.4283 |
1.2015 |
| 2.9308 |
3.6138 |
3.6138 |
2.0298 |
| Cl4 |
1.7556 |
2.7308 |
2.9308 |
| 2.9140 |
2.9140 |
3.7150 |
| Cl5 |
1.7788 |
2.6644 |
3.6138 |
2.9140 |
| 2.9142 |
2.8633 |
| Cl6 |
1.7788 |
2.6644 |
3.6138 |
2.9140 |
2.9142 |
| 2.8633 |
| H7 |
2.2062 |
1.0986 |
2.0298 |
3.7150 |
2.8633 |
2.8633 |
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Maximum atom distance is 3.7150Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.988 |
|
C2 |
C1 |
Cl4 |
111.605 |
|
C2 |
C1 |
Cl5 |
106.452 |
|
C2 |
C1 |
Cl6 |
106.452 |
|
Cl4 |
C1 |
Cl5 |
111.067 |
|
Cl4 |
C1 |
Cl6 |
111.067 |
|
Cl5 |
C1 |
Cl6 |
110.001 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.183 |
|
O3 |
C2 |
H7 |
123.829 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.