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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
MP3=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0420 |
0.0476 |
0.0000 |
|
-0.0151 |
0.0392 |
0.0476 |
| C2 |
0.9212 |
-1.2211 |
0.0000 |
|
-0.3318 |
0.8594 |
-1.2211 |
| O3 |
0.4895 |
-2.3368 |
0.0000 |
|
-0.1763 |
0.4567 |
-2.3368 |
| Cl4 |
-1.6666 |
-0.3532 |
0.0000 |
|
0.6003 |
-1.5547 |
-0.3532 |
| Cl5 |
0.4895 |
0.9622 |
1.4582 |
|
1.1840 |
0.9819 |
0.9622 |
| Cl6 |
0.4895 |
0.9622 |
-1.4582 |
|
-1.5367 |
-0.0685 |
0.9622 |
| H7 |
1.9917 |
-0.9761 |
0.0000 |
|
-0.7174 |
1.8580 |
-0.9761 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5436 |
2.4261 |
1.7549 |
1.7785 |
1.7785 |
2.2021 |
| C2 |
1.5436 |
|
1.1964 |
2.7294 |
2.6607 |
2.6607 |
1.0982 |
| O3 |
2.4261 |
1.1964 |
| 2.9298 |
3.6069 |
3.6069 |
2.0269 |
| Cl4 |
1.7549 |
2.7294 |
2.9298 |
| 2.9164 |
2.9164 |
3.7109 |
| Cl5 |
1.7785 |
2.6607 |
3.6069 |
2.9164 |
| 2.9164 |
2.8530 |
| Cl6 |
1.7785 |
2.6607 |
3.6069 |
2.9164 |
2.9164 |
| 2.8530 |
| H7 |
2.2021 |
1.0982 |
2.0269 |
3.7109 |
2.8530 |
2.8530 |
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Maximum atom distance is 3.7109Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
124.126 |
|
C2 |
C1 |
Cl4 |
111.521 |
|
C2 |
C1 |
Cl5 |
106.219 |
|
C2 |
C1 |
Cl6 |
106.219 |
|
Cl4 |
C1 |
Cl5 |
111.251 |
|
Cl4 |
C1 |
Cl6 |
111.251 |
|
Cl5 |
C1 |
Cl6 |
110.148 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.833 |
|
O3 |
C2 |
H7 |
124.041 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.