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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2Br (bromomethyl radical)
1910171554
wB97X-D/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.4825 |
|
-1.4825 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
0.3676 |
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0.3676 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9546 |
-1.9856 |
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-1.9856 |
0.9546 |
0.0000 |
H4 |
0.0000 |
-0.9546 |
-1.9856 |
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-1.9856 |
-0.9546 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8501 |
1.0790 |
1.0790 |
Br2 |
1.8501 |
| 2.5394 |
2.5394 |
H3 |
1.0790 |
2.5394 |
| 1.9092 |
H4 |
1.0790 |
2.5394 |
1.9092 |
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Maximum atom distance is 2.5394Å
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 |
117.790 |
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Br2 |
C1 |
H4 |
117.790 |
H3 |
C1 |
H4 |
124.419 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.