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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
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0096 |
1.5048 |
0.0000 |
|
0.1857 |
-1.4933 |
0.0000 |
| Br2 |
-0.0096 |
-0.3710 |
0.0000 |
|
-0.0339 |
0.3696 |
0.0000 |
| H3 |
0.1973 |
1.9781 |
0.9370 |
|
0.0356 |
-1.9876 |
0.9370 |
| H4 |
0.1973 |
1.9781 |
-0.9370 |
|
0.0356 |
-1.9876 |
-0.9370 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
H4 |
| C1 |
| 1.8758 |
1.0700 |
1.0700 |
| Br2 |
1.8758 |
| 2.5376 |
2.5376 |
| H3 |
1.0700 |
2.5376 |
| 1.8740 |
| H4 |
1.0700 |
2.5376 |
1.8740 |
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Maximum atom distance is 2.5376Å
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 |
116.257 |
|
Br2 |
C1 |
H4 |
116.257 |
|
H3 |
C1 |
H4 |
122.261 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.