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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)
2B1 C2V
1910171554
InChI=1S/CH2Cl/c1-2/h1H2 INChIKey=WBLIXGSTEMXDSM-UHFFFAOYSA-N
PBE1PBE/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.1147 |
|
-1.1147 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
0.5841 |
|
0.5841 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9546 |
-1.6210 |
|
-1.6210 |
0.9546 |
0.0000 |
H4 |
0.0000 |
-0.9546 |
-1.6210 |
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-1.6210 |
-0.9546 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 |
| 1.6988 |
1.0806 |
1.0806 |
Cl2 |
1.6988 |
| 2.4029 |
2.4029 |
H3 |
1.0806 |
2.4029 |
| 1.9093 |
H4 |
1.0806 |
2.4029 |
1.9093 |
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Maximum atom distance is 2.4029Å
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 |
117.943 |
|
Br2 |
C1 |
H4 |
117.943 |
H3 |
C1 |
H4 |
124.114 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.