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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0332 |
0.0361 |
0.0000 |
|
-0.0121 |
0.0309 |
0.0361 |
| C2 |
0.9244 |
-1.2385 |
0.0000 |
|
-0.3373 |
0.8607 |
-1.2385 |
| O3 |
0.5002 |
-2.3572 |
0.0000 |
|
-0.1825 |
0.4658 |
-2.3572 |
| Cl4 |
-1.6916 |
-0.3327 |
0.0000 |
|
0.6171 |
-1.5750 |
-0.3327 |
| Cl5 |
0.5002 |
0.9618 |
1.4777 |
|
1.1933 |
1.0049 |
0.9618 |
| Cl6 |
0.5002 |
0.9618 |
-1.4777 |
|
-1.5583 |
-0.0733 |
0.9618 |
| H7 |
2.0010 |
-0.9728 |
0.0000 |
|
-0.7300 |
1.8631 |
-0.9728 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5552 |
2.4384 |
1.7638 |
1.8051 |
1.8051 |
2.2113 |
| C2 |
1.5552 |
|
1.1964 |
2.7684 |
2.6841 |
2.6841 |
1.1089 |
| O3 |
2.4384 |
1.1964 |
| 2.9837 |
3.6330 |
3.6330 |
2.0418 |
| Cl4 |
1.7638 |
2.7684 |
2.9837 |
| 2.9433 |
2.9433 |
3.7477 |
| Cl5 |
1.8051 |
2.6841 |
3.6330 |
2.9433 |
| 2.9553 |
2.8598 |
| Cl6 |
1.8051 |
2.6841 |
3.6330 |
2.9433 |
2.9553 |
| 2.8598 |
| H7 |
2.2113 |
1.1089 |
2.0418 |
3.7477 |
2.8598 |
2.8598 |
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Maximum atom distance is 3.7477Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.560 |
|
C2 |
C1 |
Cl4 |
112.210 |
|
C2 |
C1 |
Cl5 |
105.893 |
|
C2 |
C1 |
Cl6 |
105.893 |
|
Cl4 |
C1 |
Cl5 |
111.182 |
|
Cl4 |
C1 |
Cl6 |
111.182 |
|
Cl5 |
C1 |
Cl6 |
110.230 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.051 |
|
O3 |
C2 |
H7 |
124.389 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.