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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 CH2Cl (chloromethyl radical)
2A' CS
1910171554
InChI=1S/CH2Cl/c1-2/h1H2 INChIKey=WBLIXGSTEMXDSM-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0182 |
1.1432 |
0.0000 |
|
1.1425 |
0.0000 |
-0.0451 |
Cl2 |
-0.0182 |
-0.5933 |
0.0000 |
|
-0.5935 |
0.0000 |
-0.0042 |
H3 |
0.2090 |
1.6132 |
0.9441 |
|
1.6176 |
0.9441 |
0.1710 |
H4 |
0.2090 |
1.6132 |
-0.9441 |
|
1.6176 |
-0.9441 |
0.1710 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 |
| 1.7365 |
1.0788 |
1.0788 |
Cl2 |
1.7365 |
| 2.4107 |
2.4107 |
H3 |
1.0788 |
2.4107 |
| 1.8882 |
H4 |
1.0788 |
2.4107 |
1.8882 |
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Maximum atom distance is 2.4107Å
between atoms Cl2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
115.824 |
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Br2 |
C1 |
H4 |
115.824 |
H3 |
C1 |
H4 |
122.126 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.