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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0372 |
0.0512 |
0.0000 |
|
-0.0121 |
0.0352 |
0.0512 |
| C2 |
0.9196 |
-1.2199 |
0.0000 |
|
-0.2997 |
0.8693 |
-1.2199 |
| O3 |
0.4901 |
-2.3406 |
0.0000 |
|
-0.1597 |
0.4634 |
-2.3406 |
| Cl4 |
-1.6659 |
-0.3491 |
0.0000 |
|
0.5430 |
-1.5749 |
-0.3491 |
| Cl5 |
0.4901 |
0.9600 |
1.4570 |
|
1.2177 |
0.9382 |
0.9600 |
| Cl6 |
0.4901 |
0.9600 |
-1.4570 |
|
-1.5372 |
-0.0115 |
0.9600 |
| H7 |
1.9950 |
-0.9664 |
0.0000 |
|
-0.6502 |
1.8860 |
-0.9664 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5473 |
2.4343 |
1.7495 |
1.7759 |
1.7759 |
2.2064 |
| C2 |
1.5473 |
|
1.2002 |
2.7282 |
2.6569 |
2.6569 |
1.1049 |
| O3 |
2.4343 |
1.2002 |
| 2.9350 |
3.6078 |
3.6078 |
2.0379 |
| Cl4 |
1.7495 |
2.7282 |
2.9350 |
| 2.9129 |
2.9129 |
3.7125 |
| Cl5 |
1.7759 |
2.6569 |
3.6078 |
2.9129 |
| 2.9140 |
2.8457 |
| Cl6 |
1.7759 |
2.6569 |
3.6078 |
2.9129 |
2.9140 |
| 2.8457 |
| H7 |
2.2064 |
1.1049 |
2.0379 |
3.7125 |
2.8457 |
2.8457 |
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Maximum atom distance is 3.7125Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.266 |
|
C2 |
C1 |
Cl4 |
111.542 |
|
C2 |
C1 |
Cl5 |
105.958 |
|
C2 |
C1 |
Cl6 |
105.958 |
|
Cl4 |
C1 |
Cl5 |
111.429 |
|
Cl4 |
C1 |
Cl6 |
111.429 |
|
Cl5 |
C1 |
Cl6 |
110.255 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.504 |
|
O3 |
C2 |
H7 |
124.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.