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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
CCSD/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0045 |
1.1176 |
0.0000 |
|
0.0001 |
-0.0045 |
1.1176 |
| Cl2 |
-0.0045 |
-0.5848 |
0.0000 |
|
0.0001 |
-0.0045 |
-0.5848 |
| H3 |
0.0514 |
1.6175 |
0.9504 |
|
0.9498 |
0.0625 |
1.6175 |
| H4 |
0.0514 |
1.6175 |
-0.9504 |
|
-0.9510 |
0.0403 |
1.6175 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
H4 |
| C1 |
| 1.7024 |
1.0753 |
1.0753 |
| Cl2 |
1.7024 |
| 2.3993 |
2.3993 |
| H3 |
1.0753 |
2.3993 |
| 1.9009 |
| H4 |
1.0753 |
2.3993 |
1.9009 |
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Maximum atom distance is 2.3993Å
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 |
117.702 |
|
Br2 |
C1 |
H4 |
117.702 |
|
H3 |
C1 |
H4 |
124.220 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.