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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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0392 |
0.0461 |
0.0000 |
|
-0.0143 |
0.0365 |
0.0461 |
| C2 |
0.9233 |
-1.2187 |
0.0000 |
|
-0.3365 |
0.8598 |
-1.2187 |
| O3 |
0.4880 |
-2.3288 |
0.0000 |
|
-0.1778 |
0.4544 |
-2.3288 |
| Cl4 |
-1.6630 |
-0.3576 |
0.0000 |
|
0.6060 |
-1.5486 |
-0.3576 |
| Cl5 |
0.4880 |
0.9622 |
1.4577 |
|
1.1796 |
0.9857 |
0.9622 |
| Cl6 |
0.4880 |
0.9622 |
-1.4577 |
|
-1.5353 |
-0.0768 |
0.9622 |
| H7 |
1.9989 |
-0.9705 |
0.0000 |
|
-0.7285 |
1.8614 |
-0.9705 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5431 |
2.4170 |
1.7494 |
1.7792 |
1.7792 |
2.2077 |
| C2 |
1.5431 |
|
1.1925 |
2.7259 |
2.6591 |
2.6591 |
1.1038 |
| O3 |
2.4170 |
1.1925 |
| 2.9177 |
3.5994 |
3.5994 |
2.0317 |
| Cl4 |
1.7494 |
2.7259 |
2.9177 |
| 2.9144 |
2.9144 |
3.7128 |
| Cl5 |
1.7792 |
2.6591 |
3.5994 |
2.9144 |
| 2.9155 |
2.8536 |
| Cl6 |
1.7792 |
2.6591 |
3.5994 |
2.9144 |
2.9155 |
| 2.8536 |
| H7 |
2.2077 |
1.1038 |
2.0317 |
3.7128 |
2.8536 |
2.8536 |
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Maximum atom distance is 3.7128Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.635 |
|
C2 |
C1 |
Cl4 |
111.613 |
|
C2 |
C1 |
Cl5 |
106.111 |
|
C2 |
C1 |
Cl6 |
106.111 |
|
Cl4 |
C1 |
Cl5 |
111.360 |
|
Cl4 |
C1 |
Cl6 |
111.360 |
|
Cl5 |
C1 |
Cl6 |
110.031 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.962 |
|
O3 |
C2 |
H7 |
124.403 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.