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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 COHCl (Formyl chloride)
1A' CS
1910171554
InChI=1S/CHClO/c2-1-3/h1H INChIKey=GFAUNYMRSKVDJL-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8434 |
0.0000 |
|
0.7111 |
0.4534 |
0.0000 |
| O2 |
1.1510 |
1.2194 |
0.0000 |
|
0.4093 |
1.6261 |
0.0000 |
| Cl3 |
-0.4882 |
-0.9569 |
0.0000 |
|
-0.5444 |
-0.9261 |
0.0000 |
| H4 |
-0.9093 |
1.4527 |
0.0000 |
|
1.7138 |
0.0143 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Cl3 |
H4 |
| C1 |
|
1.2109 |
1.8653 |
1.0946 |
| O2 |
1.2109 |
| 2.7246 |
2.0735 |
| Cl3 |
1.8653 |
2.7246 |
| 2.4462 |
| H4 |
1.0946 |
2.0735 |
2.4462 |
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Maximum atom distance is 2.7246Å
between atoms O2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
Cl3 |
123.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H4 |
128.081 |
|
Cl3 |
C1 |
H4 |
108.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.