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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
B3LYPultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0121 |
0.6962 |
0.0000 |
|
0.0579 |
0.6937 |
0.0121 |
H2 |
-0.4844 |
1.6583 |
0.0000 |
|
0.1379 |
1.6526 |
-0.4844 |
Cl3 |
0.0121 |
-0.1716 |
1.4849 |
|
1.4655 |
-0.2945 |
0.0121 |
Cl4 |
0.0121 |
-0.1716 |
-1.4849 |
|
-1.4941 |
-0.0475 |
0.0121 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
C1 |
|
1.0828 |
1.7199 |
1.7199 |
H2 |
1.0828 |
| 2.4084 |
2.4084 |
Cl3 |
1.7199 |
2.4084 |
| 2.9699 |
Cl4 |
1.7199 |
2.4084 |
2.9699 |
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Maximum atom distance is 2.9699Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
Cl4 |
119.397 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
H2 |
116.639 |
|
Cl4 |
C1 |
H2 |
116.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.