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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 CHCl2 (dichloromethyl radical)
2A' CS
1910171554
InChI=1S/CHCl2/c2-1-3/h1H INChIKey=ZJULYDCRWUEPTK-UHFFFAOYSA-N
HSEh1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0108 |
0.6872 |
0.0000 |
|
0.0568 |
0.6849 |
0.0108 |
| H2 |
-0.4337 |
1.6698 |
0.0000 |
|
0.1379 |
1.6641 |
-0.4337 |
| Cl3 |
0.0108 |
-0.1704 |
1.4645 |
|
1.4454 |
-0.2908 |
0.0108 |
| Cl4 |
0.0108 |
-0.1704 |
-1.4645 |
|
-1.4736 |
-0.0488 |
0.0108 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Cl4 |
| C1 |
|
1.0785 |
1.6971 |
1.6971 |
| H2 |
1.0785 |
| 2.3935 |
2.3935 |
| Cl3 |
1.6971 |
2.3935 |
| 2.9290 |
| Cl4 |
1.6971 |
2.3935 |
2.9290 |
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Maximum atom distance is 2.9290Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Cl4 |
119.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
H2 |
117.412 |
|
Cl4 |
C1 |
H2 |
117.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.