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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0413 |
0.0400 |
0.0000 |
|
-0.0151 |
0.0384 |
0.0400 |
| C2 |
0.9256 |
-1.2300 |
0.0000 |
|
-0.3375 |
0.8619 |
-1.2300 |
| O3 |
0.4925 |
-2.3429 |
0.0000 |
|
-0.1796 |
0.4586 |
-2.3429 |
| Cl4 |
-1.6762 |
-0.3511 |
0.0000 |
|
0.6112 |
-1.5608 |
-0.3511 |
| Cl5 |
0.4925 |
0.9654 |
1.4668 |
|
1.1862 |
0.9934 |
0.9654 |
| Cl6 |
0.4925 |
0.9654 |
-1.4668 |
|
-1.5454 |
-0.0763 |
0.9654 |
| H7 |
2.0101 |
-0.9708 |
0.0000 |
|
-0.7330 |
1.8717 |
-0.9708 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5476 |
2.4252 |
1.7615 |
1.7920 |
1.7920 |
2.2131 |
| C2 |
1.5476 |
|
1.1942 |
2.7462 |
2.6756 |
2.6756 |
1.1151 |
| O3 |
2.4252 |
1.1942 |
| 2.9445 |
3.6189 |
3.6189 |
2.0460 |
| Cl4 |
1.7615 |
2.7462 |
2.9445 |
| 2.9305 |
2.9305 |
3.7380 |
| Cl5 |
1.7920 |
2.6756 |
3.6189 |
2.9305 |
| 2.9336 |
2.8642 |
| Cl6 |
1.7920 |
2.6756 |
3.6189 |
2.9305 |
2.9336 |
| 2.8642 |
| H7 |
2.2131 |
1.1151 |
2.0460 |
3.7380 |
2.8642 |
2.8642 |
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Maximum atom distance is 3.7380Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.886 |
|
C2 |
C1 |
Cl4 |
112.021 |
|
C2 |
C1 |
Cl5 |
106.255 |
|
C2 |
C1 |
Cl6 |
106.255 |
|
Cl4 |
C1 |
Cl5 |
111.109 |
|
Cl4 |
C1 |
Cl6 |
111.109 |
|
Cl5 |
C1 |
Cl6 |
109.872 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.405 |
|
O3 |
C2 |
H7 |
124.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.