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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 CH2Br (bromomethyl radical)
2A' CS
1910171554
InChI=1S/CH2Br/c1-2/h1H2 INChIKey=AOJDZKCUAATBGE-UHFFFAOYSA-N
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0050 |
1.4921 |
0.0000 |
|
1.4919 |
0.0000 |
-0.0201 |
| Br2 |
-0.0050 |
-0.3697 |
0.0000 |
|
-0.3697 |
0.0000 |
-0.0013 |
| H3 |
0.1033 |
1.9927 |
0.9517 |
|
1.9936 |
0.9517 |
0.0832 |
| H4 |
0.1033 |
1.9927 |
-0.9517 |
|
1.9936 |
-0.9517 |
0.0832 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
H4 |
| C1 |
| 1.8617 |
1.0808 |
1.0808 |
| Br2 |
1.8617 |
| 2.5491 |
2.5491 |
| H3 |
1.0808 |
2.5491 |
| 1.9034 |
| H4 |
1.0808 |
2.5491 |
1.9034 |
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Maximum atom distance is 2.5491Å
between atoms Br2 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 |
117.593 |
|
Br2 |
C1 |
H4 |
117.593 |
|
H3 |
C1 |
H4 |
123.423 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.