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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
HSEh1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0391 |
0.0455 |
0.0000 |
|
-0.0157 |
0.0358 |
0.0455 |
| C2 |
0.9235 |
-1.2228 |
0.0000 |
|
-0.3710 |
0.8457 |
-1.2228 |
| O3 |
0.4899 |
-2.3350 |
0.0000 |
|
-0.1968 |
0.4486 |
-2.3350 |
| Cl4 |
-1.6678 |
-0.3532 |
0.0000 |
|
0.6700 |
-1.5273 |
-0.3532 |
| Cl5 |
0.4899 |
0.9623 |
1.4608 |
|
1.1410 |
1.0355 |
0.9623 |
| Cl6 |
0.4899 |
0.9623 |
-1.4608 |
|
-1.5346 |
-0.1382 |
0.9623 |
| H7 |
2.0007 |
-0.9696 |
0.0000 |
|
-0.8037 |
1.8322 |
-0.9696 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5462 |
2.4227 |
1.7528 |
1.7826 |
1.7826 |
2.2087 |
| C2 |
1.5462 |
|
1.1937 |
2.7333 |
2.6639 |
2.6639 |
1.1065 |
| O3 |
2.4227 |
1.1937 |
| 2.9296 |
3.6064 |
3.6064 |
2.0364 |
| Cl4 |
1.7528 |
2.7333 |
2.9296 |
| 2.9189 |
2.9189 |
3.7199 |
| Cl5 |
1.7826 |
2.6639 |
3.6064 |
2.9189 |
| 2.9216 |
2.8546 |
| Cl6 |
1.7826 |
2.6639 |
3.6064 |
2.9189 |
2.9216 |
| 2.8546 |
| H7 |
2.2087 |
1.1065 |
2.0364 |
3.7199 |
2.8546 |
2.8546 |
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Maximum atom distance is 3.7199Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.807 |
|
C2 |
C1 |
Cl4 |
111.744 |
|
C2 |
C1 |
Cl5 |
106.094 |
|
C2 |
C1 |
Cl6 |
106.094 |
|
Cl4 |
C1 |
Cl5 |
111.299 |
|
Cl4 |
C1 |
Cl6 |
111.299 |
|
Cl5 |
C1 |
Cl6 |
110.063 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.663 |
|
O3 |
C2 |
H7 |
124.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.