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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0554 |
0.0179 |
0.0000 |
|
-0.0203 |
0.0516 |
0.0179 |
| C2 |
0.9390 |
-1.2368 |
0.0000 |
|
-0.3440 |
0.8737 |
-1.2368 |
| O3 |
0.5084 |
-2.3748 |
0.0000 |
|
-0.1862 |
0.4730 |
-2.3748 |
| Cl4 |
-1.7247 |
-0.4015 |
0.0000 |
|
0.6318 |
-1.6048 |
-0.4015 |
| Cl5 |
0.5084 |
1.0029 |
1.5203 |
|
1.2284 |
1.0300 |
1.0029 |
| Cl6 |
0.5084 |
1.0029 |
-1.5203 |
|
-1.6009 |
-0.0839 |
1.0029 |
| H7 |
2.0028 |
-0.9602 |
0.0000 |
|
-0.7337 |
1.8636 |
-0.9602 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5345 |
2.4352 |
1.8289 |
1.8673 |
1.8673 |
2.1792 |
| C2 |
1.5345 |
|
1.2168 |
2.7916 |
2.7409 |
2.7409 |
1.0992 |
| O3 |
2.4352 |
1.2168 |
| 2.9800 |
3.7040 |
3.7040 |
2.0578 |
| Cl4 |
1.8289 |
2.7916 |
2.9800 |
| 3.0447 |
3.0447 |
3.7692 |
| Cl5 |
1.8673 |
2.7409 |
3.7040 |
3.0447 |
| 3.0407 |
2.8980 |
| Cl6 |
1.8673 |
2.7409 |
3.7040 |
3.0447 |
3.0407 |
| 2.8980 |
| H7 |
2.1792 |
1.0992 |
2.0578 |
3.7692 |
2.8980 |
2.8980 |
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Maximum atom distance is 3.7692Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.120 |
|
C2 |
C1 |
Cl4 |
111.898 |
|
C2 |
C1 |
Cl5 |
106.955 |
|
C2 |
C1 |
Cl6 |
106.955 |
|
Cl4 |
C1 |
Cl5 |
110.919 |
|
Cl4 |
C1 |
Cl6 |
110.919 |
|
Cl5 |
C1 |
Cl6 |
109.016 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.581 |
|
O3 |
C2 |
H7 |
125.299 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.