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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0774 |
0.0423 |
0.0000 |
|
-0.0275 |
0.0723 |
0.0423 |
| C2 |
0.9786 |
-1.2930 |
0.0000 |
|
-0.3474 |
0.9149 |
-1.2930 |
| O3 |
0.4914 |
-2.4482 |
0.0000 |
|
-0.1744 |
0.4594 |
-2.4482 |
| Cl4 |
-1.7085 |
-0.3993 |
0.0000 |
|
0.6064 |
-1.5973 |
-0.3993 |
| Cl5 |
0.4914 |
1.0271 |
1.5084 |
|
1.2357 |
0.9947 |
1.0271 |
| Cl6 |
0.4914 |
1.0271 |
-1.5084 |
|
-1.5845 |
-0.0760 |
1.0271 |
| H7 |
2.0720 |
-1.0432 |
0.0000 |
|
-0.7354 |
1.9371 |
-1.0432 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
| 1.6110 |
2.5247 |
1.8397 |
1.8483 |
1.8483 |
2.2709 |
| C2 |
1.6110 |
|
1.2538 |
2.8319 |
2.8099 |
2.8099 |
1.1215 |
| O3 |
2.5247 |
1.2538 |
| 3.0063 |
3.7886 |
3.7886 |
2.1148 |
| Cl4 |
1.8397 |
2.8319 |
3.0063 |
| 3.0248 |
3.0248 |
3.8350 |
| Cl5 |
1.8483 |
2.8099 |
3.7886 |
3.0248 |
| 3.0167 |
3.0100 |
| Cl6 |
1.8483 |
2.8099 |
3.7886 |
3.0248 |
3.0167 |
| 3.0100 |
| H7 |
2.2709 |
1.1215 |
2.1148 |
3.8350 |
3.0100 |
3.0100 |
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Maximum atom distance is 3.8350Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.113 |
|
C2 |
C1 |
Cl4 |
110.128 |
|
C2 |
C1 |
Cl5 |
108.441 |
|
C2 |
C1 |
Cl6 |
108.441 |
|
Cl4 |
C1 |
Cl5 |
110.201 |
|
Cl4 |
C1 |
Cl6 |
110.201 |
|
Cl5 |
C1 |
Cl6 |
109.386 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.149 |
|
O3 |
C2 |
H7 |
125.739 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.