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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/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0039 |
1.5121 |
0.0000 |
|
0.0000 |
-0.0039 |
1.5121 |
Br2 |
-0.0039 |
-0.3745 |
0.0000 |
|
0.0000 |
-0.0039 |
-0.3745 |
H3 |
0.0791 |
2.0172 |
0.9548 |
|
0.9540 |
0.0888 |
2.0172 |
H4 |
0.0791 |
2.0172 |
-0.9548 |
|
-0.9556 |
0.0693 |
2.0172 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8866 |
1.0833 |
1.0833 |
Br2 |
1.8866 |
| 2.5765 |
2.5765 |
H3 |
1.0833 |
2.5765 |
| 1.9096 |
H4 |
1.0833 |
2.5765 |
1.9096 |
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Maximum atom distance is 2.5765Å
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 |
117.788 |
|
Br2 |
C1 |
H4 |
117.788 |
H3 |
C1 |
H4 |
123.613 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.