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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
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0072 |
1.4927 |
0.0000 |
|
0.0001 |
-0.0072 |
1.4927 |
Br2 |
-0.0072 |
-0.3690 |
0.0000 |
|
0.0001 |
-0.0072 |
-0.3690 |
H3 |
0.1477 |
1.9791 |
0.9539 |
|
0.9513 |
0.1638 |
1.9791 |
H4 |
0.1477 |
1.9791 |
-0.9539 |
|
-0.9563 |
0.1316 |
1.9791 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8617 |
1.0819 |
1.0819 |
Br2 |
1.8617 |
| 2.5392 |
2.5392 |
H3 |
1.0819 |
2.5392 |
| 1.9078 |
H4 |
1.0819 |
2.5392 |
1.9078 |
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Maximum atom distance is 2.5392Å
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 |
116.716 |
|
Br2 |
C1 |
H4 |
116.716 |
H3 |
C1 |
H4 |
123.693 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.