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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=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0667 |
0.0140 |
0.0000 |
|
-0.0227 |
0.0628 |
0.0140 |
| C2 |
0.9502 |
-1.2430 |
0.0000 |
|
-0.3232 |
0.8935 |
-1.2430 |
| O3 |
0.5074 |
-2.4091 |
0.0000 |
|
-0.1726 |
0.4771 |
-2.4091 |
| Cl4 |
-1.7315 |
-0.3926 |
0.0000 |
|
0.5890 |
-1.6283 |
-0.3926 |
| Cl5 |
0.5074 |
1.0097 |
1.5249 |
|
1.2613 |
0.9958 |
1.0097 |
| Cl6 |
0.5074 |
1.0097 |
-1.5249 |
|
-1.6065 |
-0.0416 |
1.0097 |
| H7 |
2.0250 |
-1.0099 |
0.0000 |
|
-0.6888 |
1.9042 |
-1.0099 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5364 |
2.4629 |
1.8437 |
1.8737 |
1.8737 |
2.2098 |
| C2 |
1.5364 |
|
1.2474 |
2.8133 |
2.7560 |
2.7560 |
1.0998 |
| O3 |
2.4629 |
1.2474 |
| 3.0132 |
3.7435 |
3.7435 |
2.0642 |
| Cl4 |
1.8437 |
2.8133 |
3.0132 |
| 3.0503 |
3.0503 |
3.8069 |
| Cl5 |
1.8737 |
2.7560 |
3.7435 |
3.0503 |
| 3.0497 |
2.9508 |
| Cl6 |
1.8737 |
2.7560 |
3.7435 |
3.0503 |
3.0497 |
| 2.9508 |
| H7 |
2.2098 |
1.0998 |
2.0642 |
3.8069 |
2.9508 |
2.9508 |
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Maximum atom distance is 3.8069Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.109 |
|
C2 |
C1 |
Cl4 |
112.358 |
|
C2 |
C1 |
Cl5 |
107.431 |
|
C2 |
C1 |
Cl6 |
107.431 |
|
Cl4 |
C1 |
Cl5 |
110.278 |
|
Cl4 |
C1 |
Cl6 |
110.278 |
|
Cl5 |
C1 |
Cl6 |
108.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.865 |
|
O3 |
C2 |
H7 |
123.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.