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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
M06-2X/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0587 |
0.0243 |
0.0000 |
|
-0.0212 |
0.0548 |
0.0243 |
| C2 |
0.9402 |
-1.2292 |
0.0000 |
|
-0.3399 |
0.8766 |
-1.2292 |
| O3 |
0.4972 |
-2.3584 |
0.0000 |
|
-0.1797 |
0.4635 |
-2.3584 |
| Cl4 |
-1.6988 |
-0.4100 |
0.0000 |
|
0.6142 |
-1.5839 |
-0.4100 |
| Cl5 |
0.4972 |
1.0010 |
1.4971 |
|
1.2161 |
1.0048 |
1.0010 |
| Cl6 |
0.4972 |
1.0010 |
-1.4971 |
|
-1.5756 |
-0.0777 |
1.0010 |
| H7 |
2.0052 |
-0.9662 |
0.0000 |
|
-0.7249 |
1.8695 |
-0.9662 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5324 |
2.4226 |
1.8104 |
1.8405 |
1.8405 |
2.1839 |
| C2 |
1.5324 |
|
1.2129 |
2.7632 |
2.7224 |
2.7224 |
1.0970 |
| O3 |
2.4226 |
1.2129 |
| 2.9357 |
3.6778 |
3.6778 |
2.0523 |
| Cl4 |
1.8104 |
2.7632 |
2.9357 |
| 3.0090 |
3.0090 |
3.7455 |
| Cl5 |
1.8405 |
2.7224 |
3.6778 |
3.0090 |
| 2.9942 |
2.8957 |
| Cl6 |
1.8405 |
2.7224 |
3.6778 |
3.0090 |
2.9942 |
| 2.8957 |
| H7 |
2.1839 |
1.0970 |
2.0523 |
3.7455 |
2.8957 |
2.8957 |
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Maximum atom distance is 3.7455Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.464 |
|
C2 |
C1 |
Cl4 |
111.236 |
|
C2 |
C1 |
Cl5 |
107.282 |
|
C2 |
C1 |
Cl6 |
107.282 |
|
Cl4 |
C1 |
Cl5 |
111.010 |
|
Cl4 |
C1 |
Cl6 |
111.010 |
|
Cl5 |
C1 |
Cl6 |
108.863 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.243 |
|
O3 |
C2 |
H7 |
125.293 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.