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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0381 |
0.0396 |
0.0000 |
|
-0.0140 |
0.0354 |
0.0396 |
| C2 |
0.9306 |
-1.2351 |
0.0000 |
|
-0.3423 |
0.8653 |
-1.2351 |
| O3 |
0.4977 |
-2.3604 |
0.0000 |
|
-0.1831 |
0.4628 |
-2.3604 |
| Cl4 |
-1.6904 |
-0.3522 |
0.0000 |
|
0.6217 |
-1.5719 |
-0.3522 |
| Cl5 |
0.4977 |
0.9708 |
1.4801 |
|
1.1933 |
1.0072 |
0.9708 |
| Cl6 |
0.4977 |
0.9708 |
-1.4801 |
|
-1.5594 |
-0.0816 |
0.9708 |
| H7 |
2.0224 |
-0.9634 |
0.0000 |
|
-0.7439 |
1.8807 |
-0.9634 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
| C1 |
|
1.5560 |
2.4435 |
1.7723 |
1.8081 |
1.8081 |
2.2234 |
| C2 |
1.5560 |
|
1.2057 |
2.7657 |
2.6914 |
2.6914 |
1.1251 |
| O3 |
2.4435 |
1.2057 |
| 2.9699 |
3.6452 |
3.6452 |
2.0679 |
| Cl4 |
1.7723 |
2.7657 |
2.9699 |
| 2.9544 |
2.9544 |
3.7628 |
| Cl5 |
1.8081 |
2.6914 |
3.6452 |
2.9544 |
| 2.9602 |
2.8734 |
| Cl6 |
1.8081 |
2.6914 |
3.6452 |
2.9544 |
2.9602 |
| 2.8734 |
| H7 |
2.2234 |
1.1251 |
2.0679 |
3.7628 |
2.8734 |
2.8734 |
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Maximum atom distance is 3.7628Å
between atoms Cl4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.958 |
|
C2 |
C1 |
Cl4 |
112.231 |
|
C2 |
C1 |
Cl5 |
106.027 |
|
C2 |
C1 |
Cl6 |
106.027 |
|
Cl4 |
C1 |
Cl5 |
111.208 |
|
Cl4 |
C1 |
Cl6 |
111.208 |
|
Cl5 |
C1 |
Cl6 |
109.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.029 |
|
O3 |
C2 |
H7 |
125.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.