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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
MP2=FULL/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0063 |
1.4844 |
0.0000 |
|
1.4842 |
0.0000 |
-0.0250 |
Br2 |
-0.0063 |
-0.3676 |
0.0000 |
|
-0.3677 |
0.0000 |
-0.0016 |
H3 |
0.1289 |
1.9802 |
0.9473 |
|
1.9817 |
0.9473 |
0.1039 |
H4 |
0.1289 |
1.9802 |
-0.9473 |
|
1.9817 |
-0.9473 |
0.1039 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8520 |
1.0777 |
1.0777 |
Br2 |
1.8520 |
| 2.5354 |
2.5354 |
H3 |
1.0777 |
2.5354 |
| 1.8945 |
H4 |
1.0777 |
2.5354 |
1.8945 |
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Maximum atom distance is 2.5354Å
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 |
117.395 |
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Br2 |
C1 |
H4 |
117.395 |
H3 |
C1 |
H4 |
123.031 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.