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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
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0677 |
0.0117 |
0.0000 |
|
-0.0233 |
0.0635 |
0.0117 |
| C2 |
0.9500 |
-1.2448 |
0.0000 |
|
-0.3275 |
0.8917 |
-1.2448 |
| O3 |
0.5076 |
-2.3973 |
0.0000 |
|
-0.1750 |
0.4765 |
-2.3973 |
| Cl4 |
-1.7325 |
-0.3906 |
0.0000 |
|
0.5972 |
-1.6263 |
-0.3906 |
| Cl5 |
0.5076 |
1.0070 |
1.5237 |
|
1.2553 |
1.0017 |
1.0070 |
| Cl6 |
0.5076 |
1.0070 |
-1.5237 |
|
-1.6052 |
-0.0488 |
1.0070 |
| H7 |
2.0277 |
-1.0183 |
0.0000 |
|
-0.6990 |
1.9034 |
-1.0183 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5353 |
2.4488 |
1.8445 |
1.8723 |
1.8723 |
2.2142 |
| C2 |
1.5353 |
|
1.2345 |
2.8152 |
2.7546 |
2.7546 |
1.1013 |
| O3 |
2.4488 |
1.2345 |
| 3.0074 |
3.7297 |
3.7297 |
2.0524 |
| Cl4 |
1.8445 |
2.8152 |
3.0074 |
| 3.0484 |
3.0484 |
3.8122 |
| Cl5 |
1.8723 |
2.7546 |
3.7297 |
3.0484 |
| 3.0473 |
2.9554 |
| Cl6 |
1.8723 |
2.7546 |
3.7297 |
3.0484 |
3.0473 |
| 2.9554 |
| H7 |
2.2142 |
1.1013 |
2.0524 |
3.8122 |
2.9554 |
2.9554 |
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Maximum atom distance is 3.8122Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.924 |
|
C2 |
C1 |
Cl4 |
112.480 |
|
C2 |
C1 |
Cl5 |
107.459 |
|
C2 |
C1 |
Cl6 |
107.459 |
|
Cl4 |
C1 |
Cl5 |
110.196 |
|
Cl4 |
C1 |
Cl6 |
110.196 |
|
Cl5 |
C1 |
Cl6 |
108.932 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.208 |
|
O3 |
C2 |
H7 |
122.869 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.