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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0655 |
0.0169 |
0.0000 |
|
-0.0231 |
0.0614 |
0.0169 |
| C2 |
0.9501 |
-1.2463 |
0.0000 |
|
-0.3343 |
0.8894 |
-1.2463 |
| O3 |
0.5088 |
-2.3961 |
0.0000 |
|
-0.1790 |
0.4763 |
-2.3961 |
| Cl4 |
-1.7343 |
-0.4138 |
0.0000 |
|
0.6102 |
-1.6234 |
-0.4138 |
| Cl5 |
0.5088 |
1.0167 |
1.5298 |
|
1.2530 |
1.0145 |
1.0167 |
| Cl6 |
0.5088 |
1.0167 |
-1.5298 |
|
-1.6110 |
-0.0620 |
1.0167 |
| H7 |
2.0192 |
-0.9858 |
0.0000 |
|
-0.7105 |
1.8901 |
-0.9858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5422 |
2.4534 |
1.8507 |
1.8805 |
1.8805 |
2.1959 |
| C2 |
1.5422 |
|
1.2315 |
2.8106 |
2.7670 |
2.7670 |
1.1003 |
| O3 |
2.4534 |
1.2315 |
| 2.9934 |
3.7399 |
3.7399 |
2.0664 |
| Cl4 |
1.8507 |
2.8106 |
2.9934 |
| 3.0689 |
3.0689 |
3.7968 |
| Cl5 |
1.8805 |
2.7670 |
3.7399 |
3.0689 |
| 3.0596 |
2.9379 |
| Cl6 |
1.8805 |
2.7670 |
3.7399 |
3.0689 |
3.0596 |
| 2.9379 |
| H7 |
2.1959 |
1.1003 |
2.0664 |
3.7968 |
2.9379 |
2.9379 |
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Maximum atom distance is 3.7968Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.999 |
|
C2 |
C1 |
Cl4 |
111.542 |
|
C2 |
C1 |
Cl5 |
107.474 |
|
C2 |
C1 |
Cl6 |
107.474 |
|
Cl4 |
C1 |
Cl5 |
110.670 |
|
Cl4 |
C1 |
Cl6 |
110.670 |
|
Cl5 |
C1 |
Cl6 |
108.881 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.306 |
|
O3 |
C2 |
H7 |
124.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.