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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
TPSSh/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0378 |
0.0484 |
0.0000 |
|
-0.0139 |
0.0351 |
0.0484 |
| C2 |
0.9270 |
-1.2294 |
0.0000 |
|
-0.3411 |
0.8619 |
-1.2294 |
| O3 |
0.4955 |
-2.3480 |
0.0000 |
|
-0.1824 |
0.4607 |
-2.3480 |
| Cl4 |
-1.6826 |
-0.3548 |
0.0000 |
|
0.6192 |
-1.5645 |
-0.3548 |
| Cl5 |
0.4955 |
0.9670 |
1.4726 |
|
1.1869 |
1.0027 |
0.9670 |
| Cl6 |
0.4955 |
0.9670 |
-1.4726 |
|
-1.5516 |
-0.0812 |
0.9670 |
| H7 |
2.0036 |
-0.9755 |
0.0000 |
|
-0.7374 |
1.8630 |
-0.9755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5567 |
2.4398 |
1.7670 |
1.7949 |
1.7949 |
2.2165 |
| C2 |
1.5567 |
|
1.1989 |
2.7522 |
2.6793 |
2.6793 |
1.1062 |
| O3 |
2.4398 |
1.1989 |
| 2.9525 |
3.6274 |
3.6274 |
2.0392 |
| Cl4 |
1.7670 |
2.7522 |
2.9525 |
| 2.9428 |
2.9428 |
3.7381 |
| Cl5 |
1.7949 |
2.6793 |
3.6274 |
2.9428 |
| 2.9452 |
2.8664 |
| Cl6 |
1.7949 |
2.6793 |
3.6274 |
2.9428 |
2.9452 |
| 2.8664 |
| H7 |
2.2165 |
1.1062 |
2.0392 |
3.7381 |
2.8664 |
2.8664 |
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Maximum atom distance is 3.7381Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.078 |
|
C2 |
C1 |
Cl4 |
111.640 |
|
C2 |
C1 |
Cl5 |
105.926 |
|
C2 |
C1 |
Cl6 |
105.926 |
|
Cl4 |
C1 |
Cl5 |
111.412 |
|
Cl4 |
C1 |
Cl6 |
111.412 |
|
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 |
111.563 |
|
O3 |
C2 |
H7 |
124.359 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.