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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/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0390 |
0.0458 |
0.0000 |
|
-0.0138 |
0.0365 |
0.0458 |
| C2 |
0.9204 |
-1.2190 |
0.0000 |
|
-0.3253 |
0.8610 |
-1.2190 |
| O3 |
0.4889 |
-2.3393 |
0.0000 |
|
-0.1728 |
0.4573 |
-2.3393 |
| Cl4 |
-1.6636 |
-0.3456 |
0.0000 |
|
0.5880 |
-1.5562 |
-0.3456 |
| Cl5 |
0.4889 |
0.9586 |
1.4537 |
|
1.1871 |
0.9711 |
0.9586 |
| Cl6 |
0.4889 |
0.9586 |
-1.4537 |
|
-1.5327 |
-0.0565 |
0.9586 |
| H7 |
1.9920 |
-0.9655 |
0.0000 |
|
-0.7041 |
1.8634 |
-0.9655 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5417 |
2.4271 |
1.7469 |
1.7745 |
1.7745 |
2.1993 |
| C2 |
1.5417 |
|
1.2005 |
2.7276 |
2.6537 |
2.6537 |
1.1012 |
| O3 |
2.4271 |
1.2005 |
| 2.9339 |
3.6041 |
3.6041 |
2.0364 |
| Cl4 |
1.7469 |
2.7276 |
2.9339 |
| 2.9064 |
2.9064 |
3.7078 |
| Cl5 |
1.7745 |
2.6537 |
3.6041 |
2.9064 |
| 2.9074 |
2.8417 |
| Cl6 |
1.7745 |
2.6537 |
3.6041 |
2.9064 |
2.9074 |
| 2.8417 |
| H7 |
2.1993 |
1.1012 |
2.0364 |
3.7078 |
2.8417 |
2.8417 |
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Maximum atom distance is 3.7078Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.056 |
|
C2 |
C1 |
Cl4 |
111.928 |
|
C2 |
C1 |
Cl5 |
106.087 |
|
C2 |
C1 |
Cl6 |
106.087 |
|
Cl4 |
C1 |
Cl5 |
111.242 |
|
Cl4 |
C1 |
Cl6 |
111.242 |
|
Cl5 |
C1 |
Cl6 |
110.010 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.560 |
|
O3 |
C2 |
H7 |
124.384 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.