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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/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0145 |
0.7574 |
0.0000 |
|
0.0000 |
0.7533 |
0.0798 |
H2 |
-0.5811 |
1.6601 |
0.0000 |
|
0.0000 |
1.7040 |
-0.4357 |
Cl3 |
0.0145 |
-0.1825 |
1.5224 |
|
1.5224 |
-0.1830 |
-0.0013 |
Cl4 |
0.0145 |
-0.1825 |
-1.5224 |
|
-1.5224 |
-0.1830 |
-0.0013 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 |
|
1.0815 |
1.7891 |
1.7891 |
H2 |
1.0815 |
| 2.4632 |
2.4632 |
Cl3 |
1.7891 |
2.4632 |
| 3.0448 |
Cl4 |
1.7891 |
2.4632 |
3.0448 |
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Maximum atom distance is 3.0448Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
Cl4 |
116.623 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
116.006 |
|
Cl4 |
C1 |
H2 |
116.006 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.